1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide

C22H29N9O — CID 168967314

IUPAC1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNCCCCNC(=O)c1ccc2c(c1)CCCN2Cc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C22H29N9O/c1-25-8-2-3-9-26-21(32)15-6-7-17-14(11-15)5-4-10-31(17)13-16-12-27-20-18(28-16)19(23)29-22(24)30-20/h6-7,11-12,25H,2-5,8-10,13H2,1H3,(H,26,32)(H4,23,24,27,29,30)
InChIKeyMBTJZAFOAWQFGC-UHFFFAOYSA-N
MW435.54 g/mol
LogP1.27
Rot. Bonds8

About 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide

1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 168967314) has the molecular formula C22H29N9O and a molecular weight of 435.54 g/mol. Its IUPAC name is 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID168967314
Molecular FormulaC22H29N9O
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC Name1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCNCCCCNC(=O)c1ccc2c(c1)CCCN2Cc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C22H29N9O/c1-25-8-2-3-9-26-21(32)15-6-7-17-14(11-15)5-4-10-31(17)13-16-12-27-20-18(28-16)19(23)29-22(24)30-20/h6-7,11-12,25H,2-5,8-10,13H2,1H3,(H,26,32)(H4,23,24,27,29,30)
InChIKeyMBTJZAFOAWQFGC-UHFFFAOYSA-N
XLogP1.27
TPSA147.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-anilino-4-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]pentanedioic acid
CID 67612742
(2S)-2-amino-4-[[(3S)-3-carboxy-3-[[1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]propyl]disulfanyl]butanoic acid
CID 159648572
methyl 4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxylate
CID 18961817
(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
CID 167022892
diethyl (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydro-1,4-benzothiazine-7-carbonyl]amino]pentanedioate
CID 10698000
1-acetyl-N-[3-(methylamino)propyl]-2,3-dihydroindole-5-carboxamide;hydrochloride
CID 119259944
N-(3-formamidopropyl)-1-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 110485916
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 119501128
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide
CID 58623709
4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[4-[2-[hydroxy(dimethyl)silyl]ethylamino]-4-oxobutyl]benzamide
CID 152852519
N-[2-(methylamino)ethyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119501127

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide (CID 168967314) is 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide is CNCCCCNC(=O)c1ccc2c(c1)CCCN2Cc1cnc2nc(N)nc(N)c2n1.
What is the InChIKey of 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is MBTJZAFOAWQFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O/c1-25-8-2-3-9-26-21(32)15-6-7-17-14(11-15)5-4-10-31(17)13-16-12-27-20-18(28-16)19(23)29-22(24)30-20/h6-7,11-12,25H,2-5,8-10,13H2,1H3,(H,26,32)(H4,23,24,27,29,30).
What are the key properties of 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide?
1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 435.54 g/mol, XLogP of 1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-diaminopteridin-6-yl)methyl]-N-[4-(methylamino)butyl]-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 168967314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).