N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide

C25H24ClN7O2 — CID 164911621

IUPACN-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-c3nc(Nc4ccc(N5CCOCC5)nc4)ncc3Cl)cn(C)c2c1
InChIInChI=1S/C25H24ClN7O2/c1-3-23(34)29-16-4-6-18-19(15-32(2)21(18)12-16)24-20(26)14-28-25(31-24)30-17-5-7-22(27-13-17)33-8-10-35-11-9-33/h3-7,12-15H,1,8-11H2,2H3,(H,29,34)(H,28,30,31)
InChIKeyBATBVHWFDKNOJL-UHFFFAOYSA-N
MW489.97 g/mol
LogP4.39
Rot. Bonds6

About N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide

N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide (PubChem CID 164911621) has the molecular formula C25H24ClN7O2 and a molecular weight of 489.97 g/mol. Its IUPAC name is N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
PubChem CID164911621
Molecular FormulaC25H24ClN7O2
Molecular Weight489.97 g/mol
Exact Mass489.17
IUPAC NameN-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(-c3nc(Nc4ccc(N5CCOCC5)nc4)ncc3Cl)cn(C)c2c1
InChIInChI=1S/C25H24ClN7O2/c1-3-23(34)29-16-4-6-18-19(15-32(2)21(18)12-16)24-20(26)14-28-25(31-24)30-17-5-7-22(27-13-17)33-8-10-35-11-9-33/h3-7,12-15H,1,8-11H2,2H3,(H,29,34)(H,28,30,31)
InChIKeyBATBVHWFDKNOJL-UHFFFAOYSA-N
XLogP4.39
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.97
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911607
N-[3-[5-chloro-2-[(2,5-dimethylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911786
N-[5-[[5-chloro-4-(1-methyl-6-morpholin-4-ylindol-3-yl)pyrimidin-2-yl]amino]-2-fluoro-4-methoxyphenyl]prop-2-enamide;ethane;prop-1-ene
CID 145022864
N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43699902
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118162922
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392
N-[4-chloro-3-[2-(3-morpholin-4-ylanilino)-5-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361394
[5-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl] dihydrogen phosphate
CID 118595902
N-[4-chloro-3-[5-(3-fluoroanilino)-2-(3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361461
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
The IUPAC name of N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide (CID 164911621) is N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(-c3nc(Nc4ccc(N5CCOCC5)nc4)ncc3Cl)cn(C)c2c1.
What is the InChIKey of N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
The InChIKey is BATBVHWFDKNOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O2/c1-3-23(34)29-16-4-6-18-19(15-32(2)21(18)12-16)24-20(26)14-28-25(31-24)30-17-5-7-22(27-13-17)33-8-10-35-11-9-33/h3-7,12-15H,1,8-11H2,2H3,(H,29,34)(H,28,30,31).
What are the key properties of N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide?
N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide has a molecular weight of 489.97 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide is sourced from PubChem (CID 164911621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).