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

C29H31F2N9O — CID 142786401

IUPAC5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2ncc(Nc3ncc4c(n3)C(c3cc(F)c(CN5CCOCC5)c(F)c3)C=N4)cc2C#N)C[C@H](C)N1
InChIInChI=1S/C29H31F2N9O/c1-17-14-40(15-18(2)36-17)28-20(10-32)7-21(11-34-28)37-29-35-13-26-27(38-29)22(12-33-26)19-8-24(30)23(25(31)9-19)16-39-3-5-41-6-4-39/h7-9,11-13,17-18,22,36H,3-6,14-16H2,1-2H3,(H,35,37,38)/t17-,18+,22?
InChIKeyXYKSUPLAQKTJIA-VSOVRNOCSA-N
MW559.63 g/mol
LogP3.63
Rot. Bonds6

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

5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 142786401) has the molecular formula C29H31F2N9O and a molecular weight of 559.63 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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID142786401
Molecular FormulaC29H31F2N9O
Molecular Weight559.63 g/mol
Exact Mass559.26
IUPAC Name5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CN(c2ncc(Nc3ncc4c(n3)C(c3cc(F)c(CN5CCOCC5)c(F)c3)C=N4)cc2C#N)C[C@H](C)N1
InChIInChI=1S/C29H31F2N9O/c1-17-14-40(15-18(2)36-17)28-20(10-32)7-21(11-34-28)37-29-35-13-26-27(38-29)22(12-33-26)19-8-24(30)23(25(31)9-19)16-39-3-5-41-6-4-39/h7-9,11-13,17-18,22,36H,3-6,14-16H2,1-2H3,(H,35,37,38)/t17-,18+,22?
InChIKeyXYKSUPLAQKTJIA-VSOVRNOCSA-N
XLogP3.63
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

3-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]benzaldehyde
CID 142786402
N-[5-chloro-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3-fluoro-5-iodo-4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70986023
N-[5-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 143843251
CID 163556476
CID 163556476
[5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-2-yl]amino]-2-pyridinyl]-morpholin-4-ylmethanone
CID 163462509
5-[5-fluoro-2-[[2-(2-methoxyethylamino)-4-pyridinyl]amino]pyrimidin-4-yl]-2-(1,4-oxazepan-4-yl)pyridine-3-carbonitrile
CID 78321309
2-(3-fluoropyrrolidin-1-yl)-5-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 90358805
3-[3-[[5-fluoro-2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 71014776
2-(3-fluoropyrrolidin-1-yl)-5-[2-[(2-morpholin-4-yl-4-pyridinyl)amino]pyrimidin-4-yl]pyridine-3-carbonitrile
CID 118620110
5-[2-[[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]amino]pyrimidin-4-yl]-2-(3-fluoropyrrolidin-1-yl)pyridine-3-carbonitrile
CID 142415633
7-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-3,5-difluorophenyl]-N-(6-piperazin-1-yl-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 68991375
[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
CID 67109851

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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile (CID 142786401) is 5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile.
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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile is C[C@@H]1CN(c2ncc(Nc3ncc4c(n3)C(c3cc(F)c(CN5CCOCC5)c(F)c3)C=N4)cc2C#N)C[C@H](C)N1.
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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is XYKSUPLAQKTJIA-VSOVRNOCSA-N. The full InChI is InChI=1S/C29H31F2N9O/c1-17-14-40(15-18(2)36-17)28-20(10-32)7-21(11-34-28)37-29-35-13-26-27(38-29)22(12-33-26)19-8-24(30)23(25(31)9-19)16-39-3-5-41-6-4-39/h7-9,11-13,17-18,22,36H,3-6,14-16H2,1-2H3,(H,35,37,38)/t17-,18+,22?.
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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile?
5-[[7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-7H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 559.63 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 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-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 142786401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).