5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine

C31H37ClF2N10O3 — CID 135341893

IUPAC5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OC[C@@H]3CC3(F)F)nc2)ccc1Cl
InChIInChI=1S/C31H37ClF2N10O3/c1-20(16-43-19-37-40-41-43)47-28-12-21(2-7-26(28)32)22-14-35-30(36-15-22)38-27-17-44(39-29(27)46-18-23-13-31(23,33)34)25-5-3-24(4-6-25)42-8-10-45-11-9-42/h2,7,12,14-15,17,19-20,23-25H,3-6,8-11,13,16,18H2,1H3,(H,35,36,38)/t20?,23-,24?,25?/m0/s1
InChIKeyMJHNRVFASZBKFR-LRNALIEASA-N
MW671.15 g/mol
LogP5.04
Rot. Bonds12

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 135341893) has the molecular formula C31H37ClF2N10O3 and a molecular weight of 671.15 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID135341893
Molecular FormulaC31H37ClF2N10O3
Molecular Weight671.15 g/mol
Exact Mass670.27
IUPAC Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OC[C@@H]3CC3(F)F)nc2)ccc1Cl
InChIInChI=1S/C31H37ClF2N10O3/c1-20(16-43-19-37-40-41-43)47-28-12-21(2-7-26(28)32)22-14-35-30(36-15-22)38-27-17-44(39-29(27)46-18-23-13-31(23,33)34)25-5-3-24(4-6-25)42-8-10-45-11-9-42/h2,7,12,14-15,17,19-20,23-25H,3-6,8-11,13,16,18H2,1H3,(H,35,36,38)/t20?,23-,24?,25?/m0/s1
InChIKeyMJHNRVFASZBKFR-LRNALIEASA-N
XLogP5.04
TPSA130.16 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.15
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-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-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine (CID 135341893) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OC[C@@H]3CC3(F)F)nc2)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is MJHNRVFASZBKFR-LRNALIEASA-N. The full InChI is InChI=1S/C31H37ClF2N10O3/c1-20(16-43-19-37-40-41-43)47-28-12-21(2-7-26(28)32)22-14-35-30(36-15-22)38-27-17-44(39-29(27)46-18-23-13-31(23,33)34)25-5-3-24(4-6-25)42-8-10-45-11-9-42/h2,7,12,14-15,17,19-20,23-25H,3-6,8-11,13,16,18H2,1H3,(H,35,36,38)/t20?,23-,24?,25?/m0/s1.
What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine?
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 671.15 g/mol, XLogP of 5.04, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[3-[[(1S)-2,2-difluorocyclopropyl]methoxy]-1-(4-morpholin-4-ylcyclohexyl)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135341893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).