(3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine

C21H24ClN9O — CID 162667443

IUPAC(3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1N[C@@H]1CCOC[C@@H]1N
InChIInChI=1S/C21H24ClN9O/c1-12-17(26-16-6-8-32-11-15(16)23)10-31(28-12)19-5-7-24-21(27-19)25-13-3-4-18-14(9-13)20(22)29-30(18)2/h3-5,7,9-10,15-16,26H,6,8,11,23H2,1-2H3,(H,24,25,27)/t15-,16+/m0/s1
InChIKeyKDWYTJYEYTVURX-JKSUJKDBSA-N
MW453.94 g/mol
LogP2.78
Rot. Bonds5

About (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine

(3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine (PubChem CID 162667443) has the molecular formula C21H24ClN9O and a molecular weight of 453.94 g/mol. Its IUPAC name is (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine.

Molecular Properties

Compound Name(3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine
PubChem CID162667443
Molecular FormulaC21H24ClN9O
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC Name(3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine
SMILESCc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1N[C@@H]1CCOC[C@@H]1N
InChIInChI=1S/C21H24ClN9O/c1-12-17(26-16-6-8-32-11-15(16)23)10-31(28-12)19-5-7-24-21(27-19)25-13-3-4-18-14(9-13)20(22)29-30(18)2/h3-5,7,9-10,15-16,26H,6,8,11,23H2,1-2H3,(H,24,25,27)/t15-,16+/m0/s1
InChIKeyKDWYTJYEYTVURX-JKSUJKDBSA-N
XLogP2.78
TPSA120.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine?
The IUPAC name of (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine (CID 162667443) is (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine.
What is the SMILES notation for (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine?
The canonical SMILES for (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine is Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1N[C@@H]1CCOC[C@@H]1N.
What is the InChIKey of (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine?
The InChIKey is KDWYTJYEYTVURX-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H24ClN9O/c1-12-17(26-16-6-8-32-11-15(16)23)10-31(28-12)19-5-7-24-21(27-19)25-13-3-4-18-14(9-13)20(22)29-30(18)2/h3-5,7,9-10,15-16,26H,6,8,11,23H2,1-2H3,(H,24,25,27)/t15-,16+/m0/s1.
What are the key properties of (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine?
(3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine has a molecular weight of 453.94 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-N-[1-[2-[(3-chloro-1-methylindazol-5-yl)amino]pyrimidin-4-yl]-3-methylpyrazol-4-yl]oxane-3,4-diamine is sourced from PubChem (CID 162667443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).