4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one

C30H35F2N7O2 — CID 70988782

IUPAC4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one
SMILESCc1ccc(Nc2ncc3c(n2)N(c2cc(F)c(CN4CCOCC4)c(F)c2)CC3)cc1CN1CCN(C)C(=O)C1
InChIInChI=1S/C30H35F2N7O2/c1-20-3-4-23(13-22(20)17-38-8-7-36(2)28(40)19-38)34-30-33-16-21-5-6-39(29(21)35-30)24-14-26(31)25(27(32)15-24)18-37-9-11-41-12-10-37/h3-4,13-16H,5-12,17-19H2,1-2H3,(H,33,34,35)
InChIKeyFIDJQVOVLKCTIT-UHFFFAOYSA-N
MW563.65 g/mol
LogP3.61
Rot. Bonds7

About 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one

4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one (PubChem CID 70988782) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one
PubChem CID70988782
Molecular FormulaC30H35F2N7O2
Molecular Weight563.65 g/mol
Exact Mass563.28
IUPAC Name4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one
SMILESCc1ccc(Nc2ncc3c(n2)N(c2cc(F)c(CN4CCOCC4)c(F)c2)CC3)cc1CN1CCN(C)C(=O)C1
InChIInChI=1S/C30H35F2N7O2/c1-20-3-4-23(13-22(20)17-38-8-7-36(2)28(40)19-38)34-30-33-16-21-5-6-39(29(21)35-30)24-14-26(31)25(27(32)15-24)18-37-9-11-41-12-10-37/h3-4,13-16H,5-12,17-19H2,1-2H3,(H,33,34,35)
InChIKeyFIDJQVOVLKCTIT-UHFFFAOYSA-N
XLogP3.61
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one with MolForge

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Related Compounds

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Gsk-3494245
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1-{4-[7-(2,2,2-trifluoroethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
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4-(2-aminopyrimidin-5-yl)-N-[4-(4-ethylpiperazin-1-yl)-2,6-difluorophenyl]-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidine-7-carboxamide
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N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
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CID 25265829
1-{4-[4-Morpholin-4-yl-7-(2-oxoethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44545849
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-pyridin-2-ylurea
CID 44600954
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-pyridin-4-ylurea
CID 44600955
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-(4-fluorophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one (CID 70988782) is 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one is Cc1ccc(Nc2ncc3c(n2)N(c2cc(F)c(CN4CCOCC4)c(F)c2)CC3)cc1CN1CCN(C)C(=O)C1.
What is the InChIKey of 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one?
The InChIKey is FIDJQVOVLKCTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-20-3-4-23(13-22(20)17-38-8-7-36(2)28(40)19-38)34-30-33-16-21-5-6-39(29(21)35-30)24-14-26(31)25(27(32)15-24)18-37-9-11-41-12-10-37/h3-4,13-16H,5-12,17-19H2,1-2H3,(H,33,34,35).
What are the key properties of 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one?
4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one has a molecular weight of 563.65 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-methylphenyl]methyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 70988782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).