N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide

C28H24FN11O3 — CID 11997639

IUPACN-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide
SMILESC=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCCF)C(=O)c4cnc5nccnc5c4)c4[nH]cnc34)nc21
InChIInChI=1S/C28H24FN11O3/c1-2-9-39-25-21(27(42)40(28(39)43)16-4-5-16)36-22(37-25)17-13-33-24(20-19(17)34-14-35-20)38(10-3-6-29)26(41)15-11-18-23(32-12-15)31-8-7-30-18/h2,7-8,11-14,16H,1,3-6,9-10H2,(H,34,35)(H,36,37)
InChIKeyJMQXJEVBRZLSRX-UHFFFAOYSA-N
MW581.57 g/mol
LogP2.69
Rot. Bonds9

About N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide

N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide (PubChem CID 11997639) has the molecular formula C28H24FN11O3 and a molecular weight of 581.57 g/mol. Its IUPAC name is N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide
PubChem CID11997639
Molecular FormulaC28H24FN11O3
Molecular Weight581.57 g/mol
Exact Mass581.20
IUPAC NameN-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide
SMILESC=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCCF)C(=O)c4cnc5nccnc5c4)c4[nH]cnc34)nc21
InChIInChI=1S/C28H24FN11O3/c1-2-9-39-25-21(27(42)40(28(39)43)16-4-5-16)36-22(37-25)17-13-33-24(20-19(17)34-14-35-20)38(10-3-6-29)26(41)15-11-18-23(32-12-15)31-8-7-30-18/h2,7-8,11-14,16H,1,3-6,9-10H2,(H,34,35)(H,36,37)
InChIKeyJMQXJEVBRZLSRX-UHFFFAOYSA-N
XLogP2.69
TPSA173.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.57
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide (CID 11997639) is N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide is C=CCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3cnc(N(CCCF)C(=O)c4cnc5nccnc5c4)c4[nH]cnc34)nc21.
What is the InChIKey of N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide?
The InChIKey is JMQXJEVBRZLSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN11O3/c1-2-9-39-25-21(27(42)40(28(39)43)16-4-5-16)36-22(37-25)17-13-33-24(20-19(17)34-14-35-20)38(10-3-6-29)26(41)15-11-18-23(32-12-15)31-8-7-30-18/h2,7-8,11-14,16H,1,3-6,9-10H2,(H,34,35)(H,36,37).
What are the key properties of N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide?
N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide has a molecular weight of 581.57 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(1-cyclopropyl-2,6-dioxo-3-prop-2-enyl-7H-purin-8-yl)-3H-imidazo[4,5-c]pyridin-4-yl]-N-(3-fluoropropyl)pyrido[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 11997639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).