4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide

C34H35F2N7O3 — CID 123851430

IUPAC4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1
InChIInChI=1S/C34H35F2N7O3/c35-34(36,11-4-5-13-43-14-16-45-17-15-43)12-10-31(44)42-30-20-27-29(21-37-30)38-23-39-33(27)40-26-8-9-28-25(18-26)19-32(41-28)46-22-24-6-2-1-3-7-24/h1-3,6-10,12,18-21,23,41H,4-5,11,13-17,22H2,(H,37,42,44)(H,38,39,40)
InChIKeyUULWWVJZTCKUOY-UHFFFAOYSA-N
MW627.70 g/mol
LogP6.46
Rot. Bonds13

About 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide

4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide (PubChem CID 123851430) has the molecular formula C34H35F2N7O3 and a molecular weight of 627.70 g/mol. Its IUPAC name is 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide.

Molecular Properties

Compound Name4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
PubChem CID123851430
Molecular FormulaC34H35F2N7O3
Molecular Weight627.70 g/mol
Exact Mass627.28
IUPAC Name4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide
SMILESO=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1
InChIInChI=1S/C34H35F2N7O3/c35-34(36,11-4-5-13-43-14-16-45-17-15-43)12-10-31(44)42-30-20-27-29(21-37-30)38-23-39-33(27)40-26-8-9-28-25(18-26)19-32(41-28)46-22-24-6-2-1-3-7-24/h1-3,6-10,12,18-21,23,41H,4-5,11,13-17,22H2,(H,37,42,44)(H,38,39,40)
InChIKeyUULWWVJZTCKUOY-UHFFFAOYSA-N
XLogP6.46
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide with MolForge

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Related Compounds

[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-imidazo[1,2-a]pyridin-8-ylmethanone
CID 90286489
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-[3-(1H-imidazol-2-yl)phenyl]methanone
CID 90298273
Alflutinib
CID 118861389
9-(2,6-Dimethylphenyl)-4-[3-fluoro-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]-1,3,5,9,11-pentazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,10,12,14,16-heptaen-8-one
CID 11376799
1-[4-[(2,3-Dihydro-2-oxo-1H-imidazo[4,5-b]quinolin-7-yl)oxy]-1-oxobutyl]-4-(2-pyrimidinyl)piperazine
CID 15005637
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
CID 90286316
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-imidazo[4,5-c]pyridin-4-yl)methanone
CID 90298275
1H-benzimidazol-4-yl-[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]methanone
CID 90298427
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-imidazo[4,5-c]pyridin-4-yl)methanone
CID 144671360
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(1H-imidazo[4,5-b]pyridin-7-yl)methanone
CID 134132166
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155513491
1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155516489

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
The IUPAC name of 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide (CID 123851430) is 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide.
What is the SMILES notation for 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
The canonical SMILES for 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide is O=C(C=CC(F)(F)CCCCN1CCOCC1)Nc1cc2c(Nc3ccc4[nH]c(OCc5ccccc5)cc4c3)ncnc2cn1.
What is the InChIKey of 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
The InChIKey is UULWWVJZTCKUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N7O3/c35-34(36,11-4-5-13-43-14-16-45-17-15-43)12-10-31(44)42-30-20-27-29(21-37-30)38-23-39-33(27)40-26-8-9-28-25(18-26)19-32(41-28)46-22-24-6-2-1-3-7-24/h1-3,6-10,12,18-21,23,41H,4-5,11,13-17,22H2,(H,37,42,44)(H,38,39,40).
What are the key properties of 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide?
4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide has a molecular weight of 627.70 g/mol, XLogP of 6.46, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-8-morpholin-4-yl-N-[4-[(2-phenylmethoxy-1H-indol-5-yl)amino]pyrido[3,4-d]pyrimidin-6-yl]oct-2-enamide is sourced from PubChem (CID 123851430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).