N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

C20H19N9O2 — CID 58548362

IUPACN-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESO=C(Nc1cncnc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C20H19N9O2/c30-19(28-15-8-23-11-25-16(15)20(31)29-4-1-5-29)17-18(26-13-6-21-10-22-7-13)24-9-14(27-17)12-2-3-12/h6-12H,1-5H2,(H,24,26)(H,28,30)
InChIKeyIIVVVIALRFJOOJ-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.78
Rot. Bonds6

About N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide

N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (PubChem CID 58548362) has the molecular formula C20H19N9O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
PubChem CID58548362
Molecular FormulaC20H19N9O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
SMILESO=C(Nc1cncnc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1
InChIInChI=1S/C20H19N9O2/c30-19(28-15-8-23-11-25-16(15)20(31)29-4-1-5-29)17-18(26-13-6-21-10-22-7-13)24-9-14(27-17)12-2-3-12/h6-12H,1-5H2,(H,24,26)(H,28,30)
InChIKeyIIVVVIALRFJOOJ-UHFFFAOYSA-N
XLogP1.78
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The IUPAC name of N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide (CID 58548362) is N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is O=C(Nc1cncnc1C(=O)N1CCC1)c1nc(C2CC2)cnc1Nc1cncnc1.
What is the InChIKey of N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
The InChIKey is IIVVVIALRFJOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O2/c30-19(28-15-8-23-11-25-16(15)20(31)29-4-1-5-29)17-18(26-13-6-21-10-22-7-13)24-9-14(27-17)12-2-3-12/h6-12H,1-5H2,(H,24,26)(H,28,30).
What are the key properties of N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide?
N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidine-1-carbonyl)pyrimidin-5-yl]-6-cyclopropyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 58548362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).