2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride

C61H67ClN14O6 — CID 165086940

IUPAC2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)NC1CN(c2ccnc(CC(=O)Nc3ccc(C4=Cc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1.NC1CN(c2ccnc(CC(=O)Nc3ccc(C4=Cc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1
InChIInChI=1S/C30H31N7O3.C27H29N7O2.C3H3ClO.CH4/c1-2-28(38)35-24-17-37(18-24)25-7-8-31-23(15-25)16-29(39)34-22-5-3-20(4-6-22)21-13-26-27(14-21)32-19-33-30(26)36-9-11-40-12-10-36;28-20-15-34(16-20)23-5-6-29-22(13-23)14-26(35)32-21-3-1-18(2-4-21)19-11-24-25(12-19)30-17-31-27(24)33-7-9-36-10-8-33;1-2-3(4)5;/h2-8,13,15,19,24H,1,9-12,14,16-18H2,(H,34,39)(H,35,38);1-6,11,13,17,20H,7-10,12,14-16,28H2,(H,32,35);2H,1H2;1H4
InChIKeyWBDIPZBCMDOGHB-UHFFFAOYSA-N
MW1127.75 g/mol
LogP6.18
Rot. Bonds15

About 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride

2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride (PubChem CID 165086940) has the molecular formula C61H67ClN14O6 and a molecular weight of 1127.75 g/mol. Its IUPAC name is 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride.

Molecular Properties

Compound Name2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride
PubChem CID165086940
Molecular FormulaC61H67ClN14O6
Molecular Weight1127.75 g/mol
Exact Mass1126.51
IUPAC Name2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)NC1CN(c2ccnc(CC(=O)Nc3ccc(C4=Cc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1.NC1CN(c2ccnc(CC(=O)Nc3ccc(C4=Cc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1
InChIInChI=1S/C30H31N7O3.C27H29N7O2.C3H3ClO.CH4/c1-2-28(38)35-24-17-37(18-24)25-7-8-31-23(15-25)16-29(39)34-22-5-3-20(4-6-22)21-13-26-27(14-21)32-19-33-30(26)36-9-11-40-12-10-36;28-20-15-34(16-20)23-5-6-29-22(13-23)14-26(35)32-21-3-1-18(2-4-21)19-11-24-25(12-19)30-17-31-27(24)33-7-9-36-10-8-33;1-2-3(4)5;/h2-8,13,15,19,24H,1,9-12,14,16-18H2,(H,34,39)(H,35,38);1-6,11,13,17,20H,7-10,12,14-16,28H2,(H,32,35);2H,1H2;1H4
InChIKeyWBDIPZBCMDOGHB-UHFFFAOYSA-N
XLogP6.18
TPSA239.15 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.75
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride with MolForge

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Related Compounds

1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride
CID 165038315
N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]prop-2-enamide
CID 154988957
1-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]urea;N-[1-[2-[[4-(4-morpholin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)phenyl]carbamoylamino]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride
CID 164990045
(E)-4-(dimethylamino)-3-methyl-N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]but-2-enamide
CID 166697115
N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]prop-2-enamide
CID 154597611
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]amino]pyridine-2-carboxamide
CID 167122324
ethane;N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-(prop-2-enoylamino)pyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 170592841
N-[1-[2-fluoro-6-[3-[4-(4-morpholin-4-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)phenyl]-2-oxopropyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide
CID 158821841
1-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-3-[4-[3-(pent-1-en-3-yn-2-ylamino)piperidin-1-yl]-2-pyridinyl]propan-2-one
CID 160663451
N-[(3R)-1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]methyl]pyridine-4-carbonyl]piperidin-3-yl]prop-2-enamide
CID 164539255
1-[4-(3-methylazetidin-1-yl)-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl]propan-2-one;hydrochloride
CID 164990255
N-[1-[3-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]sulfamoylmethyl]phenyl]pyrrolidin-3-yl]prop-2-enamide
CID 171431491

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride?
The IUPAC name of 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride (CID 165086940) is 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride.
What is the SMILES notation for 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride?
The canonical SMILES for 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)NC1CN(c2ccnc(CC(=O)Nc3ccc(C4=Cc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1.NC1CN(c2ccnc(CC(=O)Nc3ccc(C4=Cc5c(ncnc5N5CCOCC5)C4)cc3)c2)C1.
What is the InChIKey of 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride?
The InChIKey is WBDIPZBCMDOGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3.C27H29N7O2.C3H3ClO.CH4/c1-2-28(38)35-24-17-37(18-24)25-7-8-31-23(15-25)16-29(39)34-22-5-3-20(4-6-22)21-13-26-27(14-21)32-19-33-30(26)36-9-11-40-12-10-36;28-20-15-34(16-20)23-5-6-29-22(13-23)14-26(35)32-21-3-1-18(2-4-21)19-11-24-25(12-19)30-17-31-27(24)33-7-9-36-10-8-33;1-2-3(4)5;/h2-8,13,15,19,24H,1,9-12,14,16-18H2,(H,34,39)(H,35,38);1-6,11,13,17,20H,7-10,12,14-16,28H2,(H,32,35);2H,1H2;1H4.
What are the key properties of 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride?
2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride has a molecular weight of 1127.75 g/mol, XLogP of 6.18, 15 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminoazetidin-1-yl)-2-pyridinyl]-N-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)phenyl]acetamide;methane;N-[1-[2-[2-[4-(4-morpholin-4-yl-7H-cyclopenta[d]pyrimidin-6-yl)anilino]-2-oxoethyl]-4-pyridinyl]azetidin-3-yl]prop-2-enamide;prop-2-enoyl chloride is sourced from PubChem (CID 165086940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).