N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C20H18ClN7O2 — CID 58548184

IUPACN-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(Cl)cccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C20H18ClN7O2/c1-22-19(29)16-13(21)3-2-4-14(16)28-20(30)17-18(26-12-7-23-10-24-8-12)25-9-15(27-17)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,22,29)(H,25,26)(H,28,30)
InChIKeyDITXCWWYYCKFRW-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.15
Rot. Bonds6

About N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548184) has the molecular formula C20H18ClN7O2 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548184
Molecular FormulaC20H18ClN7O2
Molecular Weight423.86 g/mol
Exact Mass423.12
IUPAC NameN-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1c(Cl)cccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C20H18ClN7O2/c1-22-19(29)16-13(21)3-2-4-14(16)28-20(30)17-18(26-12-7-23-10-24-8-12)25-9-15(27-17)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,22,29)(H,25,26)(H,28,30)
InChIKeyDITXCWWYYCKFRW-UHFFFAOYSA-N
XLogP3.15
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548184) is N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1c(Cl)cccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is DITXCWWYYCKFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O2/c1-22-19(29)16-13(21)3-2-4-14(16)28-20(30)17-18(26-12-7-23-10-24-8-12)25-9-15(27-17)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,22,29)(H,25,26)(H,28,30).
What are the key properties of N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 423.86 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-(methylcarbamoyl)phenyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).