2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C25H28N8O — CID 56646849

IUPAC2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CC[C@H](O)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C25H28N8O/c1-31-10-12-32(13-11-31)24-5-3-20(16-28-24)29-25-27-8-6-22(30-25)18-2-4-23(19(14-18)15-26)33-9-7-21(34)17-33/h2-6,8,14,16,21,34H,7,9-13,17H2,1H3,(H,27,29,30)/t21-/m0/s1
InChIKeyPQMQHUYGINTPBN-NRFANRHFSA-N
MW456.55 g/mol
LogP2.48
Rot. Bonds5

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 56646849) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID56646849
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CC[C@H](O)C5)c(C#N)c4)n3)cn2)CC1
InChIInChI=1S/C25H28N8O/c1-31-10-12-32(13-11-31)24-5-3-20(16-28-24)29-25-27-8-6-22(30-25)18-2-4-23(19(14-18)15-26)33-9-7-21(34)17-33/h2-6,8,14,16,21,34H,7,9-13,17H2,1H3,(H,27,29,30)/t21-/m0/s1
InChIKeyPQMQHUYGINTPBN-NRFANRHFSA-N
XLogP2.48
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 56646849) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is CN1CCN(c2ccc(Nc3nccc(-c4ccc(N5CC[C@H](O)C5)c(C#N)c4)n3)cn2)CC1.
What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is PQMQHUYGINTPBN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N8O/c1-31-10-12-32(13-11-31)24-5-3-20(16-28-24)29-25-27-8-6-22(30-25)18-2-4-23(19(14-18)15-26)33-9-7-21(34)17-33/h2-6,8,14,16,21,34H,7,9-13,17H2,1H3,(H,27,29,30)/t21-/m0/s1.
What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 456.55 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-5-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 56646849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).