morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone

C27H35N5O5S — CID 58117865

IUPACmorpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone
SMILESO=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCOCC1
InChIInChI=1S/C27H35N5O5S/c33-26(31-12-16-36-17-13-31)19-1-3-21(4-2-19)37-22-5-10-32(11-6-22)27-29-23-9-18-38(34)24(23)25(30-27)28-20-7-14-35-15-8-20/h1-4,20,22H,5-18H2,(H,28,29,30)
InChIKeyYMIXSIBMHYMWOB-UHFFFAOYSA-N
MW541.67 g/mol
LogP2.25
Rot. Bonds6

About morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone

morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone (PubChem CID 58117865) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone
PubChem CID58117865
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Namemorpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone
SMILESO=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCOCC1
InChIInChI=1S/C27H35N5O5S/c33-26(31-12-16-36-17-13-31)19-1-3-21(4-2-19)37-22-5-10-32(11-6-22)27-29-23-9-18-38(34)24(23)25(30-27)28-20-7-14-35-15-8-20/h1-4,20,22H,5-18H2,(H,28,29,30)
InChIKeyYMIXSIBMHYMWOB-UHFFFAOYSA-N
XLogP2.25
TPSA106.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone?
The IUPAC name of morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone (CID 58117865) is morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone?
The canonical SMILES for morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone is O=C(c1ccc(OC2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone?
The InChIKey is YMIXSIBMHYMWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c33-26(31-12-16-36-17-13-31)19-1-3-21(4-2-19)37-22-5-10-32(11-6-22)27-29-23-9-18-38(34)24(23)25(30-27)28-20-7-14-35-15-8-20/h1-4,20,22H,5-18H2,(H,28,29,30).
What are the key properties of morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone?
morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone has a molecular weight of 541.67 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxyphenyl]methanone is sourced from PubChem (CID 58117865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).