(3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C28H35N7O — CID 166529715

IUPAC(3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCc1cc(CNc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C(C)C)cnn23)ccc1-c1ccccn1
InChIInChI=1S/C28H35N7O/c1-18(2)23-16-33-35-27(13-26(34-28(23)35)31-15-21-9-11-29-17-25(21)36)32-14-20-7-8-22(19(3)12-20)24-6-4-5-10-30-24/h4-8,10,12-13,16,18,21,25,29,32,36H,9,11,14-15,17H2,1-3H3,(H,31,34)/t21-,25+/m1/s1
InChIKeyJDTTVEQCHMEDBM-BWKNWUBXSA-N
MW485.64 g/mol
LogP4.22
Rot. Bonds8

About (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 166529715) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID166529715
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name(3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESCc1cc(CNc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C(C)C)cnn23)ccc1-c1ccccn1
InChIInChI=1S/C28H35N7O/c1-18(2)23-16-33-35-27(13-26(34-28(23)35)31-15-21-9-11-29-17-25(21)36)32-14-20-7-8-22(19(3)12-20)24-6-4-5-10-30-24/h4-8,10,12-13,16,18,21,25,29,32,36H,9,11,14-15,17H2,1-3H3,(H,31,34)/t21-,25+/m1/s1
InChIKeyJDTTVEQCHMEDBM-BWKNWUBXSA-N
XLogP4.22
TPSA99.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 166529715) is (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is Cc1cc(CNc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C(C)C)cnn23)ccc1-c1ccccn1.
What is the InChIKey of (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is JDTTVEQCHMEDBM-BWKNWUBXSA-N. The full InChI is InChI=1S/C28H35N7O/c1-18(2)23-16-33-35-27(13-26(34-28(23)35)31-15-21-9-11-29-17-25(21)36)32-14-20-7-8-22(19(3)12-20)24-6-4-5-10-30-24/h4-8,10,12-13,16,18,21,25,29,32,36H,9,11,14-15,17H2,1-3H3,(H,31,34)/t21-,25+/m1/s1.
What are the key properties of (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 485.64 g/mol, XLogP of 4.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[7-[(3-methyl-4-pyridin-2-ylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 166529715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).