N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide

C25H33N9O3S — CID 25263659

IUPACN-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cn(C)nc1CN(C)C(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2
InChIInChI=1S/C25H33N9O3S/c1-16-12-32(3)30-19(16)13-31(2)24(35)20-14-33-7-8-34(15-21(33)27-20)25-28-18-6-11-38(36)22(18)23(29-25)26-17-4-9-37-10-5-17/h12,14,17H,4-11,13,15H2,1-3H3,(H,26,28,29)
InChIKeyXTYJXZLOUBEJPQ-UHFFFAOYSA-N
MW539.67 g/mol
LogP1.26
Rot. Bonds6

About N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide

N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide (PubChem CID 25263659) has the molecular formula C25H33N9O3S and a molecular weight of 539.67 g/mol. Its IUPAC name is N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
PubChem CID25263659
Molecular FormulaC25H33N9O3S
Molecular Weight539.67 g/mol
Exact Mass539.24
IUPAC NameN-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
SMILESCc1cn(C)nc1CN(C)C(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2
InChIInChI=1S/C25H33N9O3S/c1-16-12-32(3)30-19(16)13-31(2)24(35)20-14-33-7-8-34(15-21(33)27-20)25-28-18-6-11-38(36)22(18)23(29-25)26-17-4-9-37-10-5-17/h12,14,17H,4-11,13,15H2,1-3H3,(H,26,28,29)
InChIKeyXTYJXZLOUBEJPQ-UHFFFAOYSA-N
XLogP1.26
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide (CID 25263659) is N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide is Cc1cn(C)nc1CN(C)C(=O)c1cn2c(n1)CN(c1nc3c(c(NC4CCOCC4)n1)S(=O)CC3)CC2.
What is the InChIKey of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is XTYJXZLOUBEJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O3S/c1-16-12-32(3)30-19(16)13-31(2)24(35)20-14-33-7-8-34(15-21(33)27-20)25-28-18-6-11-38(36)22(18)23(29-25)26-17-4-9-37-10-5-17/h12,14,17H,4-11,13,15H2,1-3H3,(H,26,28,29).
What are the key properties of N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide?
N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 539.67 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dimethylpyrazol-3-yl)methyl]-N-methyl-7-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 25263659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).