3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

C25H29N7O — CID 121357823

IUPAC3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCCC(O)C4)n3)c2)cn1
InChIInChI=1S/C25H29N7O/c1-31-15-20(12-28-31)18-6-4-7-19(10-18)24-27-14-23(21-13-29-32(2)16-21)25(30-24)26-11-17-5-3-8-22(33)9-17/h4,6-7,10,12-17,22,33H,3,5,8-9,11H2,1-2H3,(H,26,27,30)
InChIKeyMKBKKMSPJMRACX-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.91
Rot. Bonds6

About 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 121357823) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID121357823
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCCC(O)C4)n3)c2)cn1
InChIInChI=1S/C25H29N7O/c1-31-15-20(12-28-31)18-6-4-7-19(10-18)24-27-14-23(21-13-29-32(2)16-21)25(30-24)26-11-17-5-3-8-22(33)9-17/h4,6-7,10,12-17,22,33H,3,5,8-9,11H2,1-2H3,(H,26,27,30)
InChIKeyMKBKKMSPJMRACX-UHFFFAOYSA-N
XLogP3.91
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 121357823) is 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4CCCC(O)C4)n3)c2)cn1.
What is the InChIKey of 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is MKBKKMSPJMRACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-31-15-20(12-28-31)18-6-4-7-19(10-18)24-27-14-23(21-13-29-32(2)16-21)25(30-24)26-11-17-5-3-8-22(33)9-17/h4,6-7,10,12-17,22,33H,3,5,8-9,11H2,1-2H3,(H,26,27,30).
What are the key properties of 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 443.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 121357823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).