4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide

C24H19ClN8O2S — CID 69455826

IUPAC4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCn1cc(-c2sc3ncnc(N)c3c2C(=O)Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIInChI=1S/C24H19ClN8O2S/c1-33-11-13(10-29-33)20-18(19-21(26)27-12-28-23(19)36-20)22(34)30-15-5-7-16(8-6-15)31-24(35)32-17-4-2-3-14(25)9-17/h2-12H,1H3,(H,30,34)(H2,26,27,28)(H2,31,32,35)
InChIKeySRVRJIXYHCSCTH-UHFFFAOYSA-N
MW518.99 g/mol
LogP5.22
Rot. Bonds5

About 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide

4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 69455826) has the molecular formula C24H19ClN8O2S and a molecular weight of 518.99 g/mol. Its IUPAC name is 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID69455826
Molecular FormulaC24H19ClN8O2S
Molecular Weight518.99 g/mol
Exact Mass518.10
IUPAC Name4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCn1cc(-c2sc3ncnc(N)c3c2C(=O)Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIInChI=1S/C24H19ClN8O2S/c1-33-11-13(10-29-33)20-18(19-21(26)27-12-28-23(19)36-20)22(34)30-15-5-7-16(8-6-15)31-24(35)32-17-4-2-3-14(25)9-17/h2-12H,1H3,(H,30,34)(H2,26,27,28)(H2,31,32,35)
InChIKeySRVRJIXYHCSCTH-UHFFFAOYSA-N
XLogP5.22
TPSA139.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.99
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-amino-6-(1-methylpyrazol-4-yl)-N-(4-phenoxyphenyl)thieno[2,3-d]pyrimidine-5-carboxamide
CID 69178753
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69054409
4-amino-6-morpholin-4-yl-N-[4-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69160437
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69062724
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-3-(3-chlorophenyl)urea
CID 69056238
1-[4-(3-amino-1,2-benzothiazol-4-yl)phenyl]-3-(3-chlorophenyl)urea
CID 66681363
1-[4-[4-amino-7-(1,3-benzodioxol-5-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-chlorophenyl)urea
CID 18450970
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea
CID 69053394
CID 168763640
CID 168763640
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid
CID 172778182
N-[4-[(3-acetamidobenzoyl)amino]phenyl]-6-(1-methylpyrazol-4-yl)pyridine-2-carboxamide
CID 163494503
1-[3-[[7-(1-methylpyrazol-4-yl)quinazolin-4-yl]amino]phenyl]-3-(4-propan-2-ylphenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide (CID 69455826) is 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide is Cn1cc(-c2sc3ncnc(N)c3c2C(=O)Nc2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1.
What is the InChIKey of 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is SRVRJIXYHCSCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN8O2S/c1-33-11-13(10-29-33)20-18(19-21(26)27-12-28-23(19)36-20)22(34)30-15-5-7-16(8-6-15)31-24(35)32-17-4-2-3-14(25)9-17/h2-12H,1H3,(H,30,34)(H2,26,27,28)(H2,31,32,35).
What are the key properties of 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 518.99 g/mol, XLogP of 5.22, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-6-(1-methylpyrazol-4-yl)thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 69455826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).