N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide

C29H37N7O4S — CID 58117552

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESCc1nn(C)cc1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C29H37N7O4S/c1-19-21(18-35(2)34-19)17-30-28(37)20-3-5-23(6-4-20)40-24-7-12-36(13-8-24)29-32-25-11-16-41(38)26(25)27(33-29)31-22-9-14-39-15-10-22/h3-6,18,22,24H,7-17H2,1-2H3,(H,30,37)(H,31,32,33)
InChIKeyJMYBCCNNRIOEKH-UHFFFAOYSA-N
MW579.73 g/mol
LogP2.75
Rot. Bonds8

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 58117552) has the molecular formula C29H37N7O4S and a molecular weight of 579.73 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
PubChem CID58117552
Molecular FormulaC29H37N7O4S
Molecular Weight579.73 g/mol
Exact Mass579.26
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESCc1nn(C)cc1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C29H37N7O4S/c1-19-21(18-35(2)34-19)17-30-28(37)20-3-5-23(6-4-20)40-24-7-12-36(13-8-24)29-32-25-11-16-41(38)26(25)27(33-29)31-22-9-14-39-15-10-22/h3-6,18,22,24H,7-17H2,1-2H3,(H,30,37)(H,31,32,33)
InChIKeyJMYBCCNNRIOEKH-UHFFFAOYSA-N
XLogP2.75
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.73
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (CID 58117552) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is Cc1nn(C)cc1CNC(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The InChIKey is JMYBCCNNRIOEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O4S/c1-19-21(18-35(2)34-19)17-30-28(37)20-3-5-23(6-4-20)40-24-7-12-36(13-8-24)29-32-25-11-16-41(38)26(25)27(33-29)31-22-9-14-39-15-10-22/h3-6,18,22,24H,7-17H2,1-2H3,(H,30,37)(H,31,32,33).
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide has a molecular weight of 579.73 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 58117552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).