5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine

C31H39ClF2N10O4 — CID 146445620

IUPAC5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCCOC(F)F)nc2)ccc1Cl
InChIInChI=1S/C31H39ClF2N10O4/c1-21(18-43-20-37-40-41-43)48-28-15-22(3-8-26(28)32)23-16-35-31(36-17-23)38-27-19-44(39-29(27)46-11-2-12-47-30(33)34)25-6-4-24(5-7-25)42-9-13-45-14-10-42/h3,8,15-17,19-21,24-25,30H,2,4-7,9-14,18H2,1H3,(H,35,36,38)/t21-,24?,25?/m0/s1
InChIKeyVUWRMBYYPMNQNQ-ANYOXOOPSA-N
MW689.17 g/mol
LogP5.02
Rot. Bonds15

About 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146445620) has the molecular formula C31H39ClF2N10O4 and a molecular weight of 689.17 g/mol. Its IUPAC name is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID146445620
Molecular FormulaC31H39ClF2N10O4
Molecular Weight689.17 g/mol
Exact Mass688.28
IUPAC Name5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESC[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCCOC(F)F)nc2)ccc1Cl
InChIInChI=1S/C31H39ClF2N10O4/c1-21(18-43-20-37-40-41-43)48-28-15-22(3-8-26(28)32)23-16-35-31(36-17-23)38-27-19-44(39-29(27)46-11-2-12-47-30(33)34)25-6-4-24(5-7-25)42-9-13-45-14-10-42/h3,8,15-17,19-21,24-25,30H,2,4-7,9-14,18H2,1H3,(H,35,36,38)/t21-,24?,25?/m0/s1
InChIKeyVUWRMBYYPMNQNQ-ANYOXOOPSA-N
XLogP5.02
TPSA139.39 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.17
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine (CID 146445620) is 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine is C[C@@H](Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCCOC(F)F)nc2)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is VUWRMBYYPMNQNQ-ANYOXOOPSA-N. The full InChI is InChI=1S/C31H39ClF2N10O4/c1-21(18-43-20-37-40-41-43)48-28-15-22(3-8-26(28)32)23-16-35-31(36-17-23)38-27-19-44(39-29(27)46-11-2-12-47-30(33)34)25-6-4-24(5-7-25)42-9-13-45-14-10-42/h3,8,15-17,19-21,24-25,30H,2,4-7,9-14,18H2,1H3,(H,35,36,38)/t21-,24?,25?/m0/s1.
What are the key properties of 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 689.17 g/mol, XLogP of 5.02, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[(2S)-1-(tetrazol-1-yl)propan-2-yl]oxyphenyl]-N-[3-[3-(difluoromethoxy)propoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146445620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).