N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

C23H18ClN9O2 — CID 167318614

IUPACN-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4CO5)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C23H18ClN9O2/c24-17-5-13(1-2-19(17)35-15-3-4-33-20(7-15)27-12-29-33)30-22-21-18(26-11-28-22)8-25-23(31-21)32-9-16-6-14(32)10-34-16/h1-5,7-8,11-12,14,16H,6,9-10H2,(H,26,28,30)/t14-,16-/m1/s1
InChIKeyJWMSRGXHRHAFCS-GDBMZVCRSA-N
MW487.91 g/mol
LogP3.63
Rot. Bonds5

About N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318614) has the molecular formula C23H18ClN9O2 and a molecular weight of 487.91 g/mol. Its IUPAC name is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID167318614
Molecular FormulaC23H18ClN9O2
Molecular Weight487.91 g/mol
Exact Mass487.13
IUPAC NameN-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine
SMILESClc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4CO5)nc23)ccc1Oc1ccn2ncnc2c1
InChIInChI=1S/C23H18ClN9O2/c24-17-5-13(1-2-19(17)35-15-3-4-33-20(7-15)27-12-29-33)30-22-21-18(26-11-28-22)8-25-23(31-21)32-9-16-6-14(32)10-34-16/h1-5,7-8,11-12,14,16H,6,9-10H2,(H,26,28,30)/t14-,16-/m1/s1
InChIKeyJWMSRGXHRHAFCS-GDBMZVCRSA-N
XLogP3.63
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.91
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318614) is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3cnc(N4C[C@H]5C[C@@H]4CO5)nc23)ccc1Oc1ccn2ncnc2c1.
What is the InChIKey of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is JWMSRGXHRHAFCS-GDBMZVCRSA-N. The full InChI is InChI=1S/C23H18ClN9O2/c24-17-5-13(1-2-19(17)35-15-3-4-33-20(7-15)27-12-29-33)30-22-21-18(26-11-28-22)8-25-23(31-21)32-9-16-6-14(32)10-34-16/h1-5,7-8,11-12,14,16H,6,9-10H2,(H,26,28,30)/t14-,16-/m1/s1.
What are the key properties of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine?
N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 487.91 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).