benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid

C25H25ClN6O2 — CID 118025531

IUPACbenzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C25H25ClN6O2/c26-20-14-27-24(29-23(20)22-19-11-4-5-12-21(19)30-31-22)28-17-9-6-10-18(13-17)32(25(33)34)15-16-7-2-1-3-8-16/h1-5,7-8,11-12,14,17-18H,6,9-10,13,15H2,(H,30,31)(H,33,34)(H,27,28,29)/t17?,18-/m0/s1
InChIKeyOJVCAUBZPROSBG-ZVAWYAOSSA-N
MW476.97 g/mol
LogP5.58
Rot. Bonds6

About benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid

benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 118025531) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID118025531
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Namebenzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
SMILESO=C(O)N(Cc1ccccc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1
InChIInChI=1S/C25H25ClN6O2/c26-20-14-27-24(29-23(20)22-19-11-4-5-12-21(19)30-31-22)28-17-9-6-10-18(13-17)32(25(33)34)15-16-7-2-1-3-8-16/h1-5,7-8,11-12,14,17-18H,6,9-10,13,15H2,(H,30,31)(H,33,34)(H,27,28,29)/t17?,18-/m0/s1
InChIKeyOJVCAUBZPROSBG-ZVAWYAOSSA-N
XLogP5.58
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.97
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid 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 benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid (CID 118025531) is benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is O=C(O)N(Cc1ccccc1)[C@H]1CCCC(Nc2ncc(Cl)c(-c3n[nH]c4ccccc34)n2)C1.
What is the InChIKey of benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is OJVCAUBZPROSBG-ZVAWYAOSSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c26-20-14-27-24(29-23(20)22-19-11-4-5-12-21(19)30-31-22)28-17-9-6-10-18(13-17)32(25(33)34)15-16-7-2-1-3-8-16/h1-5,7-8,11-12,14,17-18H,6,9-10,13,15H2,(H,30,31)(H,33,34)(H,27,28,29)/t17?,18-/m0/s1.
What are the key properties of benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid?
benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 476.97 g/mol, XLogP of 5.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1S)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 118025531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).