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

C25H24FN7O — CID 68914970

IUPAC(2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCC(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)[C@H]2N)c1
InChIInChI=1S/C25H24FN7O/c1-14-3-2-4-17(13-14)29-25(34)33-12-11-18(23(33)27)21-22-20(31-24(28)32-21)10-9-19(30-22)15-5-7-16(26)8-6-15/h2-10,13,18,23H,11-12,27H2,1H3,(H,29,34)(H2,28,31,32)/t18?,23-/m0/s1
InChIKeyDTCKSFSCDGBSCZ-IMMUGOHXSA-N
MW457.51 g/mol
LogP4.03
Rot. Bonds3

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

(2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide (PubChem CID 68914970) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
PubChem CID68914970
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name(2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCC(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)[C@H]2N)c1
InChIInChI=1S/C25H24FN7O/c1-14-3-2-4-17(13-14)29-25(34)33-12-11-18(23(33)27)21-22-20(31-24(28)32-21)10-9-19(30-22)15-5-7-16(26)8-6-15/h2-10,13,18,23H,11-12,27H2,1H3,(H,29,34)(H2,28,31,32)/t18?,23-/m0/s1
InChIKeyDTCKSFSCDGBSCZ-IMMUGOHXSA-N
XLogP4.03
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide (CID 68914970) is (2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide is Cc1cccc(NC(=O)N2CCC(c3nc(N)nc4ccc(-c5ccc(F)cc5)nc34)[C@H]2N)c1.
What is the InChIKey of (2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is DTCKSFSCDGBSCZ-IMMUGOHXSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-14-3-2-4-17(13-14)29-25(34)33-12-11-18(23(33)27)21-22-20(31-24(28)32-21)10-9-19(30-22)15-5-7-16(26)8-6-15/h2-10,13,18,23H,11-12,27H2,1H3,(H,29,34)(H2,28,31,32)/t18?,23-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 457.51 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]-N-(3-methylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 68914970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).