[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

C31H35F2N7O2 — CID 142786354

IUPAC[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCc1ccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=N3)cc1C(=O)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C31H35F2N7O2/c1-18-4-5-22(12-23(18)30(41)40-15-19(2)36-20(3)16-40)37-31-35-14-28-29(38-31)24(13-34-28)21-10-26(32)25(27(33)11-21)17-39-6-8-42-9-7-39/h4-5,10-14,19-20,24,36H,6-9,15-17H2,1-3H3,(H,35,37,38)/t19-,20+,24?
InChIKeyPKHLEKPOZVOHQQ-VXMMSVGHSA-N
MW575.66 g/mol
LogP4.31
Rot. Bonds6

About [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 142786354) has the molecular formula C31H35F2N7O2 and a molecular weight of 575.66 g/mol. Its IUPAC name is [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID142786354
Molecular FormulaC31H35F2N7O2
Molecular Weight575.66 g/mol
Exact Mass575.28
IUPAC Name[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCc1ccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=N3)cc1C(=O)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C31H35F2N7O2/c1-18-4-5-22(12-23(18)30(41)40-15-19(2)36-20(3)16-40)37-31-35-14-28-29(38-31)24(13-34-28)21-10-26(32)25(27(33)11-21)17-39-6-8-42-9-7-39/h4-5,10-14,19-20,24,36H,6-9,15-17H2,1-3H3,(H,35,37,38)/t19-,20+,24?
InChIKeyPKHLEKPOZVOHQQ-VXMMSVGHSA-N
XLogP4.31
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 142786354) is [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is Cc1ccc(Nc2ncc3c(n2)C(c2cc(F)c(CN4CCOCC4)c(F)c2)C=N3)cc1C(=O)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is PKHLEKPOZVOHQQ-VXMMSVGHSA-N. The full InChI is InChI=1S/C31H35F2N7O2/c1-18-4-5-22(12-23(18)30(41)40-15-19(2)36-20(3)16-40)37-31-35-14-28-29(38-31)24(13-34-28)21-10-26(32)25(27(33)11-21)17-39-6-8-42-9-7-39/h4-5,10-14,19-20,24,36H,6-9,15-17H2,1-3H3,(H,35,37,38)/t19-,20+,24?.
What are the key properties of [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 575.66 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-methylphenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 142786354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).