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

C31H41N5O5S — CID 58117582

IUPACN-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESO=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C1CCOCC1)C1CC1
InChIInChI=1S/C31H41N5O5S/c37-30(36(23-3-4-23)24-11-18-40-19-12-24)21-1-5-25(6-2-21)41-26-7-14-35(15-8-26)31-33-27-13-20-42(38)28(27)29(34-31)32-22-9-16-39-17-10-22/h1-2,5-6,22-24,26H,3-4,7-20H2,(H,32,33,34)
InChIKeyAUUQRNWWPNFQQU-UHFFFAOYSA-N
MW595.77 g/mol
LogP3.56
Rot. Bonds8

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

N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 58117582) has the molecular formula C31H41N5O5S and a molecular weight of 595.77 g/mol. Its IUPAC name is N-cyclopropyl-N-(oxan-4-yl)-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-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
PubChem CID58117582
Molecular FormulaC31H41N5O5S
Molecular Weight595.77 g/mol
Exact Mass595.28
IUPAC NameN-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESO=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C1CCOCC1)C1CC1
InChIInChI=1S/C31H41N5O5S/c37-30(36(23-3-4-23)24-11-18-40-19-12-24)21-1-5-25(6-2-21)41-26-7-14-35(15-8-26)31-33-27-13-20-42(38)28(27)29(34-31)32-22-9-16-39-17-10-22/h1-2,5-6,22-24,26H,3-4,7-20H2,(H,32,33,34)
InChIKeyAUUQRNWWPNFQQU-UHFFFAOYSA-N
XLogP3.56
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.77
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-cyclopropyl-N-(oxan-4-yl)-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-cyclopropyl-N-(oxan-4-yl)-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-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (CID 58117582) is N-cyclopropyl-N-(oxan-4-yl)-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-cyclopropyl-N-(oxan-4-yl)-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-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is O=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N(C1CCOCC1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
The InChIKey is AUUQRNWWPNFQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5S/c37-30(36(23-3-4-23)24-11-18-40-19-12-24)21-1-5-25(6-2-21)41-26-7-14-35(15-8-26)31-33-27-13-20-42(38)28(27)29(34-31)32-22-9-16-39-17-10-22/h1-2,5-6,22-24,26H,3-4,7-20H2,(H,32,33,34).
What are the key properties of N-cyclopropyl-N-(oxan-4-yl)-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
N-cyclopropyl-N-(oxan-4-yl)-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 595.77 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(oxan-4-yl)-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 58117582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).