N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide

C22H22FN7OS — CID 42099793

IUPACN-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1cccs1
InChIInChI=1S/C22H22FN7OS/c23-16-3-5-17(6-4-16)28-9-11-29(12-10-28)20-18-14-27-30(21(18)26-15-25-20)8-7-24-22(31)19-2-1-13-32-19/h1-6,13-15H,7-12H2,(H,24,31)
InChIKeyQKWCNNKDDHHGQI-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.78
Rot. Bonds6

About N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide

N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 42099793) has the molecular formula C22H22FN7OS and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide
PubChem CID42099793
Molecular FormulaC22H22FN7OS
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC NameN-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide
SMILESO=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1cccs1
InChIInChI=1S/C22H22FN7OS/c23-16-3-5-17(6-4-16)28-9-11-29(12-10-28)20-18-14-27-30(21(18)26-15-25-20)8-7-24-22(31)19-2-1-13-32-19/h1-6,13-15H,7-12H2,(H,24,31)
InChIKeyQKWCNNKDDHHGQI-UHFFFAOYSA-N
XLogP2.78
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide (CID 42099793) is N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide is O=C(NCCn1ncc2c(N3CCN(c4ccc(F)cc4)CC3)ncnc21)c1cccs1.
What is the InChIKey of N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is QKWCNNKDDHHGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7OS/c23-16-3-5-17(6-4-16)28-9-11-29(12-10-28)20-18-14-27-30(21(18)26-15-25-20)8-7-24-22(31)19-2-1-13-32-19/h1-6,13-15H,7-12H2,(H,24,31).
What are the key properties of N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide?
N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 42099793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).