(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol

C24H28N8O — CID 121357817

IUPAC(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H]4CCNC[C@H]4O)n3)c2)cn1
InChIInChI=1S/C24H28N8O/c1-31-9-7-21(30-31)20-13-27-23(29-24(20)26-11-18-6-8-25-14-22(18)33)17-5-3-4-16(10-17)19-12-28-32(2)15-19/h3-5,7,9-10,12-13,15,18,22,25,33H,6,8,11,14H2,1-2H3,(H,26,27,29)/t18-,22-/m1/s1
InChIKeyJCJYOVXKIJNIKS-XMSQKQJNSA-N
MW444.54 g/mol
LogP2.33
Rot. Bonds6

About (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol

(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol (PubChem CID 121357817) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol
PubChem CID121357817
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H]4CCNC[C@H]4O)n3)c2)cn1
InChIInChI=1S/C24H28N8O/c1-31-9-7-21(30-31)20-13-27-23(29-24(20)26-11-18-6-8-25-14-22(18)33)17-5-3-4-16(10-17)19-12-28-32(2)15-19/h3-5,7,9-10,12-13,15,18,22,25,33H,6,8,11,14H2,1-2H3,(H,26,27,29)/t18-,22-/m1/s1
InChIKeyJCJYOVXKIJNIKS-XMSQKQJNSA-N
XLogP2.33
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol (CID 121357817) is (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC[C@H]4CCNC[C@H]4O)n3)c2)cn1.
What is the InChIKey of (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol?
The InChIKey is JCJYOVXKIJNIKS-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H28N8O/c1-31-9-7-21(30-31)20-13-27-23(29-24(20)26-11-18-6-8-25-14-22(18)33)17-5-3-4-16(10-17)19-12-28-32(2)15-19/h3-5,7,9-10,12-13,15,18,22,25,33H,6,8,11,14H2,1-2H3,(H,26,27,29)/t18-,22-/m1/s1.
What are the key properties of (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol?
(3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol has a molecular weight of 444.54 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 121357817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).