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

C27H35N5O4S — CID 46913023

IUPACN-cyclopropyl-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESCN(C(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CC1
InChIInChI=1S/C27H35N5O4S/c1-31(20-4-5-20)26(33)18-2-6-21(7-3-18)36-22-8-13-32(14-9-22)27-29-23-12-17-37(34)24(23)25(30-27)28-19-10-15-35-16-11-19/h2-3,6-7,19-20,22H,4-5,8-17H2,1H3,(H,28,29,30)
InChIKeyDVOYFNZQGQEYFW-UHFFFAOYSA-N
MW525.68 g/mol
LogP3.01
Rot. Bonds7

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

N-cyclopropyl-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (PubChem CID 46913023) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is N-cyclopropyl-N-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-cyclopropyl-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
PubChem CID46913023
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC NameN-cyclopropyl-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide
SMILESCN(C(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CC1
InChIInChI=1S/C27H35N5O4S/c1-31(20-4-5-20)26(33)18-2-6-21(7-3-18)36-22-8-13-32(14-9-22)27-29-23-12-17-37(34)24(23)25(30-27)28-19-10-15-35-16-11-19/h2-3,6-7,19-20,22H,4-5,8-17H2,1H3,(H,28,29,30)
InChIKeyDVOYFNZQGQEYFW-UHFFFAOYSA-N
XLogP3.01
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-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-cyclopropyl-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide (CID 46913023) is N-cyclopropyl-N-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-cyclopropyl-N-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-cyclopropyl-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide is CN(C(=O)c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-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 DVOYFNZQGQEYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-31(20-4-5-20)26(33)18-2-6-21(7-3-18)36-22-8-13-32(14-9-22)27-29-23-12-17-37(34)24(23)25(30-27)28-19-10-15-35-16-11-19/h2-3,6-7,19-20,22H,4-5,8-17H2,1H3,(H,28,29,30).
What are the key properties of N-cyclopropyl-N-methyl-4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzamide?
N-cyclopropyl-N-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 525.68 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-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 46913023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).