(8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one

C25H29N7O2 — CID 162679121

IUPAC(8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one
SMILESCOc1ccc(N2Cc3cnc(NCC4CC4)nc3[C@]3(CCN(Cc4ccn[nH]4)C3)C2=O)cc1
InChIInChI=1S/C25H29N7O2/c1-34-21-6-4-20(5-7-21)32-14-18-13-27-24(26-12-17-2-3-17)29-22(18)25(23(32)33)9-11-31(16-25)15-19-8-10-28-30-19/h4-8,10,13,17H,2-3,9,11-12,14-16H2,1H3,(H,28,30)(H,26,27,29)/t25-/m1/s1
InChIKeyCBHUSCSYQHQLDW-RUZDIDTESA-N
MW459.55 g/mol
LogP2.72
Rot. Bonds7

About (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one

(8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one (PubChem CID 162679121) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one.

Molecular Properties

Compound Name(8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one
PubChem CID162679121
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name(8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one
SMILESCOc1ccc(N2Cc3cnc(NCC4CC4)nc3[C@]3(CCN(Cc4ccn[nH]4)C3)C2=O)cc1
InChIInChI=1S/C25H29N7O2/c1-34-21-6-4-20(5-7-21)32-14-18-13-27-24(26-12-17-2-3-17)29-22(18)25(23(32)33)9-11-31(16-25)15-19-8-10-28-30-19/h4-8,10,13,17H,2-3,9,11-12,14-16H2,1H3,(H,28,30)(H,26,27,29)/t25-/m1/s1
InChIKeyCBHUSCSYQHQLDW-RUZDIDTESA-N
XLogP2.72
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one?
The IUPAC name of (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one (CID 162679121) is (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one.
What is the SMILES notation for (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one?
The canonical SMILES for (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one is COc1ccc(N2Cc3cnc(NCC4CC4)nc3[C@]3(CCN(Cc4ccn[nH]4)C3)C2=O)cc1.
What is the InChIKey of (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one?
The InChIKey is CBHUSCSYQHQLDW-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29N7O2/c1-34-21-6-4-20(5-7-21)32-14-18-13-27-24(26-12-17-2-3-17)29-22(18)25(23(32)33)9-11-31(16-25)15-19-8-10-28-30-19/h4-8,10,13,17H,2-3,9,11-12,14-16H2,1H3,(H,28,30)(H,26,27,29)/t25-/m1/s1.
What are the key properties of (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one?
(8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one has a molecular weight of 459.55 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-2-(cyclopropylmethylamino)-6-(4-methoxyphenyl)-1'-(1H-pyrazol-5-ylmethyl)spiro[5H-pyrido[4,3-d]pyrimidine-8,3'-pyrrolidine]-7-one is sourced from PubChem (CID 162679121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).