[3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone

C25H25N7O3S — CID 25109433

IUPAC[3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESNc1ncc(C2CN(c3ncc4sc(-c5cccc(C(=O)N6CCOCC6)c5)cc4n3)CCO2)cn1
InChIInChI=1S/C25H25N7O3S/c26-24-27-12-18(13-28-24)20-15-32(6-9-35-20)25-29-14-22-19(30-25)11-21(36-22)16-2-1-3-17(10-16)23(33)31-4-7-34-8-5-31/h1-3,10-14,20H,4-9,15H2,(H2,26,27,28)
InChIKeyJECHKPGEOJVXDN-UHFFFAOYSA-N
MW503.59 g/mol
LogP2.78
Rot. Bonds4

About [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone

[3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 25109433) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID25109433
Molecular FormulaC25H25N7O3S
Molecular Weight503.59 g/mol
Exact Mass503.17
IUPAC Name[3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESNc1ncc(C2CN(c3ncc4sc(-c5cccc(C(=O)N6CCOCC6)c5)cc4n3)CCO2)cn1
InChIInChI=1S/C25H25N7O3S/c26-24-27-12-18(13-28-24)20-15-32(6-9-35-20)25-29-14-22-19(30-25)11-21(36-22)16-2-1-3-17(10-16)23(33)31-4-7-34-8-5-31/h1-3,10-14,20H,4-9,15H2,(H2,26,27,28)
InChIKeyJECHKPGEOJVXDN-UHFFFAOYSA-N
XLogP2.78
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.59
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone (CID 25109433) is [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone is Nc1ncc(C2CN(c3ncc4sc(-c5cccc(C(=O)N6CCOCC6)c5)cc4n3)CCO2)cn1.
What is the InChIKey of [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is JECHKPGEOJVXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c26-24-27-12-18(13-28-24)20-15-32(6-9-35-20)25-29-14-22-19(30-25)11-21(36-22)16-2-1-3-17(10-16)23(33)31-4-7-34-8-5-31/h1-3,10-14,20H,4-9,15H2,(H2,26,27,28).
What are the key properties of [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone?
[3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 503.59 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(2-aminopyrimidin-5-yl)morpholin-4-yl]thieno[3,2-d]pyrimidin-6-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 25109433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).