5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C31H37N7O4 — CID 138562121

IUPAC5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1C[C@@H](C)N(C2COC2)[C@@H](C)C1
InChIInChI=1S/C31H37N7O4/c1-20-15-37(16-21(2)38(20)24-17-41-18-24)27-5-7-29(36-31(27)39-3)35-30-13-26(33-19-34-30)22-4-6-28(23(12-22)14-32)42-25-8-10-40-11-9-25/h4-7,12-13,19-21,24-25H,8-11,15-18H2,1-3H3,(H,33,34,35,36)/t20-,21+
InChIKeyCYLAPFBIVXBFBR-OYRHEFFESA-N
MW571.68 g/mol
LogP4.02
Rot. Bonds8

About 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138562121) has the molecular formula C31H37N7O4 and a molecular weight of 571.68 g/mol. Its IUPAC name is 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID138562121
Molecular FormulaC31H37N7O4
Molecular Weight571.68 g/mol
Exact Mass571.29
IUPAC Name5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1C[C@@H](C)N(C2COC2)[C@@H](C)C1
InChIInChI=1S/C31H37N7O4/c1-20-15-37(16-21(2)38(20)24-17-41-18-24)27-5-7-29(36-31(27)39-3)35-30-13-26(33-19-34-30)22-4-6-28(23(12-22)14-32)42-25-8-10-40-11-9-25/h4-7,12-13,19-21,24-25H,8-11,15-18H2,1-3H3,(H,33,34,35,36)/t20-,21+
InChIKeyCYLAPFBIVXBFBR-OYRHEFFESA-N
XLogP4.02
TPSA117.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 138562121) is 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1C[C@@H](C)N(C2COC2)[C@@H](C)C1.
What is the InChIKey of 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is CYLAPFBIVXBFBR-OYRHEFFESA-N. The full InChI is InChI=1S/C31H37N7O4/c1-20-15-37(16-21(2)38(20)24-17-41-18-24)27-5-7-29(36-31(27)39-3)35-30-13-26(33-19-34-30)22-4-6-28(23(12-22)14-32)42-25-8-10-40-11-9-25/h4-7,12-13,19-21,24-25H,8-11,15-18H2,1-3H3,(H,33,34,35,36)/t20-,21+.
What are the key properties of 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 571.68 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[5-[(3R,5S)-3,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-6-methoxy-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138562121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).