(2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide

C25H24FN7O — CID 68840758

IUPAC(2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(C2CCN(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)[C@]2(N)C(N)=O)c1
InChIInChI=1S/C25H24FN7O/c1-14-3-2-4-16(13-14)18-11-12-33(25(18,29)23(27)34)22-21-20(31-24(28)32-22)10-9-19(30-21)15-5-7-17(26)8-6-15/h2-10,13,18H,11-12,29H2,1H3,(H2,27,34)(H2,28,31,32)/t18?,25-/m0/s1
InChIKeyUERWSLQSGSTRIY-LYIYLXCWSA-N
MW457.51 g/mol
LogP2.86
Rot. Bonds4

About (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide

(2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 68840758) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID68840758
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name(2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(C2CCN(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)[C@]2(N)C(N)=O)c1
InChIInChI=1S/C25H24FN7O/c1-14-3-2-4-16(13-14)18-11-12-33(25(18,29)23(27)34)22-21-20(31-24(28)32-22)10-9-19(30-21)15-5-7-17(26)8-6-15/h2-10,13,18H,11-12,29H2,1H3,(H2,27,34)(H2,28,31,32)/t18?,25-/m0/s1
InChIKeyUERWSLQSGSTRIY-LYIYLXCWSA-N
XLogP2.86
TPSA137.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide (CID 68840758) is (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide is Cc1cccc(C2CCN(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)[C@]2(N)C(N)=O)c1.
What is the InChIKey of (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is UERWSLQSGSTRIY-LYIYLXCWSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-14-3-2-4-16(13-14)18-11-12-33(25(18,29)23(27)34)22-21-20(31-24(28)32-22)10-9-19(30-21)15-5-7-17(26)8-6-15/h2-10,13,18H,11-12,29H2,1H3,(H2,27,34)(H2,28,31,32)/t18?,25-/m0/s1.
What are the key properties of (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide?
(2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-3-(3-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 68840758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).