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

C26H32N8O — CID 121357813

IUPAC3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(O)CCNCC4(C)C)n3)c2)cn1
InChIInChI=1S/C26H32N8O/c1-25(2)16-27-9-8-26(25,35)17-29-24-22(21-12-31-34(4)15-21)13-28-23(32-24)19-7-5-6-18(10-19)20-11-30-33(3)14-20/h5-7,10-15,27,35H,8-9,16-17H2,1-4H3,(H,28,29,32)
InChIKeyGZXRQRCTEBICGP-UHFFFAOYSA-N
MW472.60 g/mol
LogP3.11
Rot. Bonds6

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

3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol (PubChem CID 121357813) has the molecular formula C26H32N8O and a molecular weight of 472.60 g/mol. Its IUPAC name is 3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol
PubChem CID121357813
Molecular FormulaC26H32N8O
Molecular Weight472.60 g/mol
Exact Mass472.27
IUPAC Name3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(O)CCNCC4(C)C)n3)c2)cn1
InChIInChI=1S/C26H32N8O/c1-25(2)16-27-9-8-26(25,35)17-29-24-22(21-12-31-34(4)15-21)13-28-23(32-24)19-7-5-6-18(10-19)20-11-30-33(3)14-20/h5-7,10-15,27,35H,8-9,16-17H2,1-4H3,(H,28,29,32)
InChIKeyGZXRQRCTEBICGP-UHFFFAOYSA-N
XLogP3.11
TPSA105.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.60
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol?
The IUPAC name of 3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol (CID 121357813) is 3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol.
What is the SMILES notation for 3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol?
The canonical SMILES for 3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC4(O)CCNCC4(C)C)n3)c2)cn1.
What is the InChIKey of 3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol?
The InChIKey is GZXRQRCTEBICGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O/c1-25(2)16-27-9-8-26(25,35)17-29-24-22(21-12-31-34(4)15-21)13-28-23(32-24)19-7-5-6-18(10-19)20-11-30-33(3)14-20/h5-7,10-15,27,35H,8-9,16-17H2,1-4H3,(H,28,29,32).
What are the key properties of 3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol?
3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol has a molecular weight of 472.60 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]piperidin-4-ol is sourced from PubChem (CID 121357813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).