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

C27H35N5O3S — CID 58117637

IUPACN-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)C1CC1
InChIInChI=1S/C27H35N5O3S/c1-31(22-5-6-22)26(33)20-4-2-3-19(17-20)18-7-12-32(13-8-18)27-29-23-11-16-36(34)24(23)25(30-27)28-21-9-14-35-15-10-21/h2-4,17-18,21-22H,5-16H2,1H3,(H,28,29,30)
InChIKeyXLVUPNYTDPYZFK-UHFFFAOYSA-N
MW509.68 g/mol
LogP3.35
Rot. Bonds6

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

N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 58117637) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
PubChem CID58117637
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC NameN-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESCN(C(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)C1CC1
InChIInChI=1S/C27H35N5O3S/c1-31(22-5-6-22)26(33)20-4-2-3-19(17-20)18-7-12-32(13-8-18)27-29-23-11-16-36(34)24(23)25(30-27)28-21-9-14-35-15-10-21/h2-4,17-18,21-22H,5-16H2,1H3,(H,28,29,30)
InChIKeyXLVUPNYTDPYZFK-UHFFFAOYSA-N
XLogP3.35
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 58117637) is N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is CN(C(=O)c1cccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)c1)C1CC1.
What is the InChIKey of N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
The InChIKey is XLVUPNYTDPYZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-31(22-5-6-22)26(33)20-4-2-3-19(17-20)18-7-12-32(13-8-18)27-29-23-11-16-36(34)24(23)25(30-27)28-21-9-14-35-15-10-21/h2-4,17-18,21-22H,5-16H2,1H3,(H,28,29,30).
What are the key properties of N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide?
N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide has a molecular weight of 509.68 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-methyl-3-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 58117637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).