(2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine

C37H47N9 — CID 172623377

IUPAC(2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine
SMILESC=C(/C=C/CN(C)C)NC1CCCN(Cc2ccnc(C(=C)Nc3ccc(-c4cc5c(N6CCCCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C37H47N9/c1-27(10-8-18-44(3)4)41-32-11-9-19-45(25-32)24-29-16-17-38-34(22-29)28(2)42-31-14-12-30(13-15-31)35-23-33-36(43-35)39-26-40-37(33)46-20-6-5-7-21-46/h8,10,12-17,22-23,26,32,41-42H,1-2,5-7,9,11,18-21,24-25H2,3-4H3,(H,39,40,43)/b10-8+
InChIKeyUJQSVPIMEIORJJ-CSKARUKUSA-N
MW617.85 g/mol
LogP6.28
Rot. Bonds12

About (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine

(2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine (PubChem CID 172623377) has the molecular formula C37H47N9 and a molecular weight of 617.85 g/mol. Its IUPAC name is (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine.

Molecular Properties

Compound Name(2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine
PubChem CID172623377
Molecular FormulaC37H47N9
Molecular Weight617.85 g/mol
Exact Mass617.40
IUPAC Name(2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine
SMILESC=C(/C=C/CN(C)C)NC1CCCN(Cc2ccnc(C(=C)Nc3ccc(-c4cc5c(N6CCCCC6)ncnc5[nH]4)cc3)c2)C1
InChIInChI=1S/C37H47N9/c1-27(10-8-18-44(3)4)41-32-11-9-19-45(25-32)24-29-16-17-38-34(22-29)28(2)42-31-14-12-30(13-15-31)35-23-33-36(43-35)39-26-40-37(33)46-20-6-5-7-21-46/h8,10,12-17,22-23,26,32,41-42H,1-2,5-7,9,11,18-21,24-25H2,3-4H3,(H,39,40,43)/b10-8+
InChIKeyUJQSVPIMEIORJJ-CSKARUKUSA-N
XLogP6.28
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.85
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine with MolForge

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Related Compounds

N-[4-[4-(4-hydroxy-4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 167122217
4-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 154988955
N-[4-[4-(4-cyclopropylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 174225568
4-[[(3R)-3-[2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 172623893
4-[[(3R)-3-aminopiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)but-2-enoic acid;4-[[(3S)-3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;methane;hydrochloride
CID 165063036
(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]piperidin-3-yl]but-2-enamide;(E)-4-(dimethylamino)-N-[1-[2-[[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]carbamoylamino]-4-pyridinyl]pyrrolidin-3-yl]but-2-enamide;1-[4-[3-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]azetidin-1-yl]-2-pyridinyl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea
CID 164963784
4-[[(3R)-3-[2-(8-azabicyclo[3.2.1]octan-8-ylmethyl)prop-2-enoylamino]piperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide
CID 172623948
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-[4-[4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide
CID 172556639
tert-butyl N-[(3R)-1-[[2-[[4-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]carbamoyl]-4-pyridinyl]methyl]piperidin-3-yl]carbamate
CID 172556645
N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[3-[(E)-prop-1-enyl]sulfonylpiperidin-1-yl]methyl]pyridine-2-carboxamide
CID 172623370
methane;4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]pyridine-2-carboxamide;4-[[(3R)-3-methylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 161409547

Frequently Asked Questions

What is the IUPAC name of (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine?
The IUPAC name of (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine (CID 172623377) is (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine.
What is the SMILES notation for (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine?
The canonical SMILES for (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine is C=C(/C=C/CN(C)C)NC1CCCN(Cc2ccnc(C(=C)Nc3ccc(-c4cc5c(N6CCCCC6)ncnc5[nH]4)cc3)c2)C1.
What is the InChIKey of (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine?
The InChIKey is UJQSVPIMEIORJJ-CSKARUKUSA-N. The full InChI is InChI=1S/C37H47N9/c1-27(10-8-18-44(3)4)41-32-11-9-19-45(25-32)24-29-16-17-38-34(22-29)28(2)42-31-14-12-30(13-15-31)35-23-33-36(43-35)39-26-40-37(33)46-20-6-5-7-21-46/h8,10,12-17,22-23,26,32,41-42H,1-2,5-7,9,11,18-21,24-25H2,3-4H3,(H,39,40,43)/b10-8+.
What are the key properties of (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine?
(2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine has a molecular weight of 617.85 g/mol, XLogP of 6.28, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-N,1-N-dimethyl-4-N-[1-[[2-[1-[4-(4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)anilino]ethenyl]-4-pyridinyl]methyl]piperidin-3-yl]penta-2,4-diene-1,4-diamine is sourced from PubChem (CID 172623377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).