N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride

C21H24ClN5OS — CID 171670559

IUPACN,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N(C)Cc2nc(N3CCCC3)ncc2-c2ccncc2)cs1.Cl
InChIInChI=1S/C21H23N5OS.ClH/c1-15-11-17(14-28-15)20(27)25(2)13-19-18(16-5-7-22-8-6-16)12-23-21(24-19)26-9-3-4-10-26;/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3;1H
InChIKeyBMVFWSGEXFBKJT-UHFFFAOYSA-N
MW429.98 g/mol
LogP4.20
Rot. Bonds5

About N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride

N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride (PubChem CID 171670559) has the molecular formula C21H24ClN5OS and a molecular weight of 429.98 g/mol. Its IUPAC name is N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride
PubChem CID171670559
Molecular FormulaC21H24ClN5OS
Molecular Weight429.98 g/mol
Exact Mass429.14
IUPAC NameN,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride
SMILESCc1cc(C(=O)N(C)Cc2nc(N3CCCC3)ncc2-c2ccncc2)cs1.Cl
InChIInChI=1S/C21H23N5OS.ClH/c1-15-11-17(14-28-15)20(27)25(2)13-19-18(16-5-7-22-8-6-16)12-23-21(24-19)26-9-3-4-10-26;/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3;1H
InChIKeyBMVFWSGEXFBKJT-UHFFFAOYSA-N
XLogP4.20
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.98
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride?
The IUPAC name of N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride (CID 171670559) is N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride is Cc1cc(C(=O)N(C)Cc2nc(N3CCCC3)ncc2-c2ccncc2)cs1.Cl.
What is the InChIKey of N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride?
The InChIKey is BMVFWSGEXFBKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS.ClH/c1-15-11-17(14-28-15)20(27)25(2)13-19-18(16-5-7-22-8-6-16)12-23-21(24-19)26-9-3-4-10-26;/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3;1H.
What are the key properties of N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride?
N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride has a molecular weight of 429.98 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-N-[(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 171670559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).