(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

C24H29N7O5 — CID 10255227

IUPAC(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
SMILESCCCc1c(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12
InChIInChI=1S/C24H29N7O5/c1-3-4-16-14(11-27-21-19(16)20(25)29-24(26)30-21)12-31(2)15-7-5-13(6-8-15)22(34)28-17(23(35)36)9-10-18(32)33/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30)/t17-/m0/s1
InChIKeyRLKMBCKUYHXYML-KRWDZBQOSA-N
MW495.54 g/mol
LogP1.83
Rot. Bonds11

About (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 10255227) has the molecular formula C24H29N7O5 and a molecular weight of 495.54 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
PubChem CID10255227
Molecular FormulaC24H29N7O5
Molecular Weight495.54 g/mol
Exact Mass495.22
IUPAC Name(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
SMILESCCCc1c(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12
InChIInChI=1S/C24H29N7O5/c1-3-4-16-14(11-27-21-19(16)20(25)29-24(26)30-21)12-31(2)15-7-5-13(6-8-15)22(34)28-17(23(35)36)9-10-18(32)33/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30)/t17-/m0/s1
InChIKeyRLKMBCKUYHXYML-KRWDZBQOSA-N
XLogP1.83
TPSA197.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
2-amino-4-fluoropentanedioic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 87132085
(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 165342272
(2R)-2-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 163598298
5-[4-(2-aminoethyl)phenoxy]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid;5-[4-(2-aminoethyl)phenoxy]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 162029728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid (CID 10255227) is (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid is CCCc1c(CN(C)c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(N)c12.
What is the InChIKey of (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is RLKMBCKUYHXYML-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N7O5/c1-3-4-16-14(11-27-21-19(16)20(25)29-24(26)30-21)12-31(2)15-7-5-13(6-8-15)22(34)28-17(23(35)36)9-10-18(32)33/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,28,34)(H,32,33)(H,35,36)(H4,25,26,27,29,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid?
(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 495.54 g/mol, XLogP of 1.83, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 10255227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).