N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

C24H23N5O4S — CID 137429664

IUPACN-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12
InChIInChI=1S/C24H23N5O4S/c30-18-5-4-15(13-19(18)31)6-8-26-23(32)16-14-34-24-20(16)22(29-9-11-33-12-10-29)27-21(28-24)17-3-1-2-7-25-17/h1-5,7,13-14,30-31H,6,8-12H2,(H,26,32)
InChIKeyCCOXDQDVMYVOJN-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.97
Rot. Bonds6

About N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide

N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 137429664) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID137429664
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC NameN-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(NCCc1ccc(O)c(O)c1)c1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12
InChIInChI=1S/C24H23N5O4S/c30-18-5-4-15(13-19(18)31)6-8-26-23(32)16-14-34-24-20(16)22(29-9-11-33-12-10-29)27-21(28-24)17-3-1-2-7-25-17/h1-5,7,13-14,30-31H,6,8-12H2,(H,26,32)
InChIKeyCCOXDQDVMYVOJN-UHFFFAOYSA-N
XLogP2.97
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 137429664) is N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is O=C(NCCc1ccc(O)c(O)c1)c1csc2nc(-c3ccccn3)nc(N3CCOCC3)c12.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is CCOXDQDVMYVOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c30-18-5-4-15(13-19(18)31)6-8-26-23(32)16-14-34-24-20(16)22(29-9-11-33-12-10-29)27-21(28-24)17-3-1-2-7-25-17/h1-5,7,13-14,30-31H,6,8-12H2,(H,26,32).
What are the key properties of N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide?
N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)ethyl]-4-morpholin-4-yl-2-pyridin-2-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 137429664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).