4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide

C28H39N5O4 — CID 140941648

IUPAC4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide
SMILESCCCOCCCNC(=O)c1ccc(Nc2ccc3c(n2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(OC)c1
InChIInChI=1S/C28H39N5O4/c1-5-16-37-17-8-15-29-27(34)20-11-12-22(24(18-20)36-4)30-25-14-13-23-26(31-25)33(21-9-6-7-10-21)19(2)28(35)32(23)3/h11-14,18-19,21H,5-10,15-17H2,1-4H3,(H,29,34)(H,30,31)/t19-/m1/s1
InChIKeyBUTCOTTWKXJNLV-LJQANCHMSA-N
MW509.65 g/mol
LogP4.49
Rot. Bonds11

About 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide

4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide (PubChem CID 140941648) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide.

Molecular Properties

Compound Name4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide
PubChem CID140941648
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide
SMILESCCCOCCCNC(=O)c1ccc(Nc2ccc3c(n2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(OC)c1
InChIInChI=1S/C28H39N5O4/c1-5-16-37-17-8-15-29-27(34)20-11-12-22(24(18-20)36-4)30-25-14-13-23-26(31-25)33(21-9-6-7-10-21)19(2)28(35)32(23)3/h11-14,18-19,21H,5-10,15-17H2,1-4H3,(H,29,34)(H,30,31)/t19-/m1/s1
InChIKeyBUTCOTTWKXJNLV-LJQANCHMSA-N
XLogP4.49
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide with MolForge

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Related Compounds

(3R)-6-(4-acetyl-2-methoxyanilino)-4-cyclopentyl-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 121424054
cyclopropylmethyl 4-[[(3S)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxybenzoate
CID 145256246
(3R)-4-cyclohexyl-6-[4-(1,1-dioxo-1λ6-thia-6-azaspiro[3.3]heptane-6-carbonyl)-2-methoxyanilino]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 76901448
N-[2-(dimethylamino)ethyl]-3-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-4-methoxybenzamide
CID 87055781
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[4-(2-piperidin-4-yloxyethoxy)butyl]benzamide
CID 171081617
4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081819
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[2-(4-piperidin-4-yloxybutoxy)ethyl]benzamide
CID 171081470
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
methyl 4-[[(3R)-1,3-dimethyl-4-(oxan-4-yl)-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methylbenzoate
CID 121454245
4-[[(3R)-1,3-dimethyl-2-oxo-4-propan-2-yl-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-N-(4-hydroxycyclohexyl)-3-methoxybenzamide
CID 76902209
4-[(2-cyclopentyl-9-methyl-8-oxo-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl)amino]-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 66746048
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-[3-[4-(3-piperidin-4-yloxypropyl)piperazin-1-yl]propyl]benzamide
CID 171081480

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide?
The IUPAC name of 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide (CID 140941648) is 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide.
What is the SMILES notation for 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide?
The canonical SMILES for 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide is CCCOCCCNC(=O)c1ccc(Nc2ccc3c(n2)N(C2CCCC2)[C@H](C)C(=O)N3C)c(OC)c1.
What is the InChIKey of 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide?
The InChIKey is BUTCOTTWKXJNLV-LJQANCHMSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-5-16-37-17-8-15-29-27(34)20-11-12-22(24(18-20)36-4)30-25-14-13-23-26(31-25)33(21-9-6-7-10-21)19(2)28(35)32(23)3/h11-14,18-19,21H,5-10,15-17H2,1-4H3,(H,29,34)(H,30,31)/t19-/m1/s1.
What are the key properties of 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide?
4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide has a molecular weight of 509.65 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-cyclopentyl-1,3-dimethyl-2-oxo-3H-pyrido[2,3-b]pyrazin-6-yl]amino]-3-methoxy-N-(3-propoxypropyl)benzamide is sourced from PubChem (CID 140941648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).