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

C29H33N7O4 — CID 138562065

IUPAC5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C29H33N7O4/c1-37-29-25(36-10-8-35(9-11-36)22-17-39-18-22)3-5-27(34-29)33-28-15-24(31-19-32-28)20-2-4-26(21(14-20)16-30)40-23-6-12-38-13-7-23/h2-5,14-15,19,22-23H,6-13,17-18H2,1H3,(H,31,32,33,34)
InChIKeyCSZUNRWARCJGFU-UHFFFAOYSA-N
MW543.63 g/mol
LogP3.24
Rot. Bonds8

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

5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 138562065) has the molecular formula C29H33N7O4 and a molecular weight of 543.63 g/mol. Its IUPAC name is 5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID138562065
Molecular FormulaC29H33N7O4
Molecular Weight543.63 g/mol
Exact Mass543.26
IUPAC Name5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCOc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C29H33N7O4/c1-37-29-25(36-10-8-35(9-11-36)22-17-39-18-22)3-5-27(34-29)33-28-15-24(31-19-32-28)20-2-4-26(21(14-20)16-30)40-23-6-12-38-13-7-23/h2-5,14-15,19,22-23H,6-13,17-18H2,1H3,(H,31,32,33,34)
InChIKeyCSZUNRWARCJGFU-UHFFFAOYSA-N
XLogP3.24
TPSA117.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 138562065) is 5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ncn2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is CSZUNRWARCJGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O4/c1-37-29-25(36-10-8-35(9-11-36)22-17-39-18-22)3-5-27(34-29)33-28-15-24(31-19-32-28)20-2-4-26(21(14-20)16-30)40-23-6-12-38-13-7-23/h2-5,14-15,19,22-23H,6-13,17-18H2,1H3,(H,31,32,33,34).
What are the key properties of 5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 543.63 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 138562065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).