1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

C24H26N6O2 — CID 22346833

IUPAC1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESNCC1(O)CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H26N6O2/c25-14-24(31)12-10-17(11-13-24)30-23-20(22(26)27-15-28-23)21(29-30)16-6-8-19(9-7-16)32-18-4-2-1-3-5-18/h1-9,15,17,31H,10-14,25H2,(H2,26,27,28)
InChIKeyMIKGCTPBPNKAJO-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.67
Rot. Bonds5

About 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol

1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (PubChem CID 22346833) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
PubChem CID22346833
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
SMILESNCC1(O)CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H26N6O2/c25-14-24(31)12-10-17(11-13-24)30-23-20(22(26)27-15-28-23)21(29-30)16-6-8-19(9-7-16)32-18-4-2-1-3-5-18/h1-9,15,17,31H,10-14,25H2,(H2,26,27,28)
InChIKeyMIKGCTPBPNKAJO-UHFFFAOYSA-N
XLogP3.67
TPSA125.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(aminomethyl)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutan-1-ol
CID 22346902
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-cyclopropylcyclohexan-1-ol
CID 155003483
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclopentan-1-ol
CID 154638063
tert-butyl 2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-hydroxycyclohexyl]acetate
CID 22347293
1-(2-ethyl-2-azaspiro[3.5]nonan-7-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 166940606
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-one
CID 163720363
1-(1-methylazetidin-3-yl)-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 163550222
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
3-(4-phenoxyphenyl)-1-[1-(1-piperidin-4-ylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 139945625
1-[1-[2-(azetidin-3-yl)-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155345432
1-[4-[4-(azetidin-3-yl)piperazin-1-yl]cyclohexyl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 162719607
1-[(2R)-2-(cyclopropylmethyl)-2,3,4,5-tetrahydropyridin-4-yl]-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130271674

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The IUPAC name of 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol (CID 22346833) is 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The canonical SMILES for 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is NCC1(O)CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
The InChIKey is MIKGCTPBPNKAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c25-14-24(31)12-10-17(11-13-24)30-23-20(22(26)27-15-28-23)21(29-30)16-6-8-19(9-7-16)32-18-4-2-1-3-5-18/h1-9,15,17,31H,10-14,25H2,(H2,26,27,28).
What are the key properties of 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol?
1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol has a molecular weight of 430.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 22346833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).