4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine

C32H38ClN11O4 — CID 153467257

IUPAC4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ncco3)n2)ccc1Cl
InChIInChI=1S/C32H38ClN11O4/c1-22(19-43-21-36-40-41-43)48-29-18-23(2-7-26(29)33)27-8-10-35-32(37-27)38-28-20-44(39-31(28)47-14-9-30-34-11-15-46-30)25-5-3-24(4-6-25)42-12-16-45-17-13-42/h2,7-8,10-11,15,18,20-22,24-25H,3-6,9,12-14,16-17,19H2,1H3,(H,35,37,38)/t22-,24?,25?/m0/s1
InChIKeyBWNNGGZNAUTUBV-BSSNWTCHSA-N
MW676.18 g/mol
LogP4.62
Rot. Bonds13

About 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine

4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 153467257) has the molecular formula C32H38ClN11O4 and a molecular weight of 676.18 g/mol. Its IUPAC name is 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
PubChem CID153467257
Molecular FormulaC32H38ClN11O4
Molecular Weight676.18 g/mol
Exact Mass675.28
IUPAC Name4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ncco3)n2)ccc1Cl
InChIInChI=1S/C32H38ClN11O4/c1-22(19-43-21-36-40-41-43)48-29-18-23(2-7-26(29)33)27-8-10-35-32(37-27)38-28-20-44(39-31(28)47-14-9-30-34-11-15-46-30)25-5-3-24(4-6-25)42-12-16-45-17-13-42/h2,7-8,10-11,15,18,20-22,24-25H,3-6,9,12-14,16-17,19H2,1H3,(H,35,37,38)/t22-,24?,25?/m0/s1
InChIKeyBWNNGGZNAUTUBV-BSSNWTCHSA-N
XLogP4.62
TPSA156.19 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.18
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine 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 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine (CID 153467257) is 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2ccnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ncco3)n2)ccc1Cl.
What is the InChIKey of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is BWNNGGZNAUTUBV-BSSNWTCHSA-N. The full InChI is InChI=1S/C32H38ClN11O4/c1-22(19-43-21-36-40-41-43)48-29-18-23(2-7-26(29)33)27-8-10-35-32(37-27)38-28-20-44(39-31(28)47-14-9-30-34-11-15-46-30)25-5-3-24(4-6-25)42-12-16-45-17-13-42/h2,7-8,10-11,15,18,20-22,24-25H,3-6,9,12-14,16-17,19H2,1H3,(H,35,37,38)/t22-,24?,25?/m0/s1.
What are the key properties of 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine?
4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 676.18 g/mol, XLogP of 4.62, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-[2-(1,3-oxazol-2-yl)ethoxy]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 153467257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).