5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine

C34H40ClN11O3 — CID 146446638

IUPAC5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ccccn3)nc2)ccc1Cl
InChIInChI=1S/C34H40ClN11O3/c1-24(21-45-23-39-42-43-45)49-32-18-25(5-10-30(32)35)26-19-37-34(38-20-26)40-31-22-46(41-33(31)48-15-11-27-4-2-3-12-36-27)29-8-6-28(7-9-29)44-13-16-47-17-14-44/h2-5,10,12,18-20,22-24,28-29H,6-9,11,13-17,21H2,1H3,(H,37,38,40)
InChIKeyRALZSPMURMZFHN-UHFFFAOYSA-N
MW686.22 g/mol
LogP5.02
Rot. Bonds13

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 146446638) has the molecular formula C34H40ClN11O3 and a molecular weight of 686.22 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine
PubChem CID146446638
Molecular FormulaC34H40ClN11O3
Molecular Weight686.22 g/mol
Exact Mass685.30
IUPAC Name5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine
SMILESCC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ccccn3)nc2)ccc1Cl
InChIInChI=1S/C34H40ClN11O3/c1-24(21-45-23-39-42-43-45)49-32-18-25(5-10-30(32)35)26-19-37-34(38-20-26)40-31-22-46(41-33(31)48-15-11-27-4-2-3-12-36-27)29-8-6-28(7-9-29)44-13-16-47-17-14-44/h2-5,10,12,18-20,22-24,28-29H,6-9,11,13-17,21H2,1H3,(H,37,38,40)
InChIKeyRALZSPMURMZFHN-UHFFFAOYSA-N
XLogP5.02
TPSA143.05 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.22
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)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-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine (CID 146446638) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)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-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine is CC(Cn1cnnn1)Oc1cc(-c2cnc(Nc3cn(C4CCC(N5CCOCC5)CC4)nc3OCCc3ccccn3)nc2)ccc1Cl.
What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is RALZSPMURMZFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN11O3/c1-24(21-45-23-39-42-43-45)49-32-18-25(5-10-30(32)35)26-19-37-34(38-20-26)40-31-22-46(41-33(31)48-15-11-27-4-2-3-12-36-27)29-8-6-28(7-9-29)44-13-16-47-17-14-44/h2-5,10,12,18-20,22-24,28-29H,6-9,11,13-17,21H2,1H3,(H,37,38,40).
What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine?
5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 686.22 g/mol, XLogP of 5.02, 13 rotatable bonds, 1 hydrogen bond donors, and 14 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-[1-(4-morpholin-4-ylcyclohexyl)-3-(2-pyridin-2-ylethoxy)pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 146446638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).