1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol

C31H39ClN10O4 — CID 146446096

IUPAC1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCC3(O)CC3)nc2)ccc1Cl
InChIInChI=1S/C31H39ClN10O4/c1-21(17-41-20-35-38-39-41)46-28-14-22(2-7-26(28)32)23-15-33-30(34-16-23)36-27-18-42(37-29(27)45-19-31(43)8-9-31)25-5-3-24(4-6-25)40-10-12-44-13-11-40/h2,7,14-16,18,20-21,24-25,43H,3-6,8-13,17,19H2,1H3,(H,33,34,36)/t21-,24?,25?/m0/s1
InChIKeyFUOXUAUMPSGKDM-ANYOXOOPSA-N
MW651.17 g/mol
LogP3.91
Rot. Bonds12

About 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol

1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol (PubChem CID 146446096) has the molecular formula C31H39ClN10O4 and a molecular weight of 651.17 g/mol. Its IUPAC name is 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol
PubChem CID146446096
Molecular FormulaC31H39ClN10O4
Molecular Weight651.17 g/mol
Exact Mass650.28
IUPAC Name1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCC3(O)CC3)nc2)ccc1Cl
InChIInChI=1S/C31H39ClN10O4/c1-21(17-41-20-35-38-39-41)46-28-14-22(2-7-26(28)32)23-15-33-30(34-16-23)36-27-18-42(37-29(27)45-19-31(43)8-9-31)25-5-3-24(4-6-25)40-10-12-44-13-11-40/h2,7,14-16,18,20-21,24-25,43H,3-6,8-13,17,19H2,1H3,(H,33,34,36)/t21-,24?,25?/m0/s1
InChIKeyFUOXUAUMPSGKDM-ANYOXOOPSA-N
XLogP3.91
TPSA150.39 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.17
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol?
The IUPAC name of 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol (CID 146446096) is 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol.
What is the SMILES notation for 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol?
The canonical SMILES for 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCC3(O)CC3)nc2)ccc1Cl.
What is the InChIKey of 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol?
The InChIKey is FUOXUAUMPSGKDM-ANYOXOOPSA-N. The full InChI is InChI=1S/C31H39ClN10O4/c1-21(17-41-20-35-38-39-41)46-28-14-22(2-7-26(28)32)23-15-33-30(34-16-23)36-27-18-42(37-29(27)45-19-31(43)8-9-31)25-5-3-24(4-6-25)40-10-12-44-13-11-40/h2,7,14-16,18,20-21,24-25,43H,3-6,8-13,17,19H2,1H3,(H,33,34,36)/t21-,24?,25?/m0/s1.
What are the key properties of 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol?
1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol has a molecular weight of 651.17 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]pyrimidin-2-yl]amino]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-3-yl]oxymethyl]cyclopropan-1-ol is sourced from PubChem (CID 146446096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).