5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide

C32H35N7O4 — CID 58729072

IUPAC5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide
SMILESCc1c(NC(=O)c2ncc(C(C)(C)C)cn2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C32H35N7O4/c1-20-24(7-6-8-25(20)37-29(40)27-33-17-22(18-34-27)32(2,3)4)26-19-38(5)31(42)28(36-26)35-23-11-9-21(10-12-23)30(41)39-13-15-43-16-14-39/h6-12,17-19H,13-16H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyRVUVEXMFWAUCEF-UHFFFAOYSA-N
MW581.68 g/mol
LogP4.31
Rot. Bonds6

About 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide

5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide (PubChem CID 58729072) has the molecular formula C32H35N7O4 and a molecular weight of 581.68 g/mol. Its IUPAC name is 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide
PubChem CID58729072
Molecular FormulaC32H35N7O4
Molecular Weight581.68 g/mol
Exact Mass581.28
IUPAC Name5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide
SMILESCc1c(NC(=O)c2ncc(C(C)(C)C)cn2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIInChI=1S/C32H35N7O4/c1-20-24(7-6-8-25(20)37-29(40)27-33-17-22(18-34-27)32(2,3)4)26-19-38(5)31(42)28(36-26)35-23-11-9-21(10-12-23)30(41)39-13-15-43-16-14-39/h6-12,17-19H,13-16H2,1-5H3,(H,35,36)(H,37,40)
InChIKeyRVUVEXMFWAUCEF-UHFFFAOYSA-N
XLogP4.31
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.68
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide?
The IUPAC name of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide (CID 58729072) is 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide is Cc1c(NC(=O)c2ncc(C(C)(C)C)cn2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1.
What is the InChIKey of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide?
The InChIKey is RVUVEXMFWAUCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O4/c1-20-24(7-6-8-25(20)37-29(40)27-33-17-22(18-34-27)32(2,3)4)26-19-38(5)31(42)28(36-26)35-23-11-9-21(10-12-23)30(41)39-13-15-43-16-14-39/h6-12,17-19H,13-16H2,1-5H3,(H,35,36)(H,37,40).
What are the key properties of 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide?
5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide has a molecular weight of 581.68 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[2-methyl-3-[4-methyl-6-[4-(morpholine-4-carbonyl)anilino]-5-oxopyrazin-2-yl]phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 58729072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).