N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C19H17ClN8O2 — CID 58548169

IUPACN-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1cc(Cl)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C19H17ClN8O2/c1-21-18(29)12-4-15(20)24-8-14(12)28-19(30)16-17(26-11-5-22-9-23-6-11)25-7-13(27-16)10-2-3-10/h4-10H,2-3H2,1H3,(H,21,29)(H,25,26)(H,28,30)
InChIKeyYMROZWUAHNCMHS-UHFFFAOYSA-N
MW424.85 g/mol
LogP2.55
Rot. Bonds6

About N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548169) has the molecular formula C19H17ClN8O2 and a molecular weight of 424.85 g/mol. Its IUPAC name is N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548169
Molecular FormulaC19H17ClN8O2
Molecular Weight424.85 g/mol
Exact Mass424.12
IUPAC NameN-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESCNC(=O)c1cc(Cl)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C19H17ClN8O2/c1-21-18(29)12-4-15(20)24-8-14(12)28-19(30)16-17(26-11-5-22-9-23-6-11)25-7-13(27-16)10-2-3-10/h4-10H,2-3H2,1H3,(H,21,29)(H,25,26)(H,28,30)
InChIKeyYMROZWUAHNCMHS-UHFFFAOYSA-N
XLogP2.55
TPSA134.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548169) is N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is CNC(=O)c1cc(Cl)ncc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is YMROZWUAHNCMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O2/c1-21-18(29)12-4-15(20)24-8-14(12)28-19(30)16-17(26-11-5-22-9-23-6-11)25-7-13(27-16)10-2-3-10/h4-10H,2-3H2,1H3,(H,21,29)(H,25,26)(H,28,30).
What are the key properties of N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 424.85 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).