5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide

C23H24ClN7O3S — CID 67289089

IUPAC5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2nc(OC(CCN3CCOCC3)c3ccn[nH]3)nc(-c3cccc(Cl)c3)c2c1N
InChIInChI=1S/C23H24ClN7O3S/c24-14-3-1-2-13(12-14)19-17-18(25)20(21(26)32)35-22(17)29-23(28-19)34-16(15-4-6-27-30-15)5-7-31-8-10-33-11-9-31/h1-4,6,12,16H,5,7-11,25H2,(H2,26,32)(H,27,30)
InChIKeyQCZVNUOVYQHOQV-UHFFFAOYSA-N
MW514.01 g/mol
LogP3.26
Rot. Bonds8

About 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 67289089) has the molecular formula C23H24ClN7O3S and a molecular weight of 514.01 g/mol. Its IUPAC name is 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID67289089
Molecular FormulaC23H24ClN7O3S
Molecular Weight514.01 g/mol
Exact Mass513.13
IUPAC Name5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2nc(OC(CCN3CCOCC3)c3ccn[nH]3)nc(-c3cccc(Cl)c3)c2c1N
InChIInChI=1S/C23H24ClN7O3S/c24-14-3-1-2-13(12-14)19-17-18(25)20(21(26)32)35-22(17)29-23(28-19)34-16(15-4-6-27-30-15)5-7-31-8-10-33-11-9-31/h1-4,6,12,16H,5,7-11,25H2,(H2,26,32)(H,27,30)
InChIKeyQCZVNUOVYQHOQV-UHFFFAOYSA-N
XLogP3.26
TPSA145.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.01
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide (CID 67289089) is 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide is NC(=O)c1sc2nc(OC(CCN3CCOCC3)c3ccn[nH]3)nc(-c3cccc(Cl)c3)c2c1N.
What is the InChIKey of 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QCZVNUOVYQHOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O3S/c24-14-3-1-2-13(12-14)19-17-18(25)20(21(26)32)35-22(17)29-23(28-19)34-16(15-4-6-27-30-15)5-7-31-8-10-33-11-9-31/h1-4,6,12,16H,5,7-11,25H2,(H2,26,32)(H,27,30).
What are the key properties of 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 514.01 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-chlorophenyl)-2-[3-morpholin-4-yl-1-(1H-pyrazol-5-yl)propoxy]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 67289089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).