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

C27H35N5O4S — CID 25266049

IUPACmorpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]methanone
SMILESO=C(c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCOCC1
InChIInChI=1S/C27H35N5O4S/c33-26(31-12-16-36-17-13-31)21-3-1-19(2-4-21)20-5-10-32(11-6-20)27-29-23-9-18-37(34)24(23)25(30-27)28-22-7-14-35-15-8-22/h1-4,20,22H,5-18H2,(H,28,29,30)
InChIKeySXAPAUKNIMNTDG-UHFFFAOYSA-N
MW525.68 g/mol
LogP2.59
Rot. Bonds5

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

morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]methanone (PubChem CID 25266049) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 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]phenyl]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]phenyl]methanone
PubChem CID25266049
Molecular FormulaC27H35N5O4S
Molecular Weight525.68 g/mol
Exact Mass525.24
IUPAC Namemorpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]methanone
SMILESO=C(c1ccc(C2CCN(c3nc4c(c(NC5CCOCC5)n3)S(=O)CC4)CC2)cc1)N1CCOCC1
InChIInChI=1S/C27H35N5O4S/c33-26(31-12-16-36-17-13-31)21-3-1-19(2-4-21)20-5-10-32(11-6-20)27-29-23-9-18-37(34)24(23)25(30-27)28-22-7-14-35-15-8-22/h1-4,20,22H,5-18H2,(H,28,29,30)
InChIKeySXAPAUKNIMNTDG-UHFFFAOYSA-N
XLogP2.59
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]phenyl]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]phenyl]methanone (CID 25266049) is morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]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]phenyl]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]phenyl]methanone is O=C(c1ccc(C2CCN(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]phenyl]methanone?
The InChIKey is SXAPAUKNIMNTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c33-26(31-12-16-36-17-13-31)21-3-1-19(2-4-21)20-5-10-32(11-6-20)27-29-23-9-18-37(34)24(23)25(30-27)28-22-7-14-35-15-8-22/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]phenyl]methanone?
morpholin-4-yl-[4-[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]phenyl]methanone has a molecular weight of 525.68 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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]phenyl]methanone is sourced from PubChem (CID 25266049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).