N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide

C22H27FN6O — CID 164552975

IUPACN-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NC(C)(C)Cc2cccc(F)c2)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C22H27FN6O/c1-14-15(2)27-20(28-19(14)24-9-8-17-12-25-26-13-17)21(30)29-22(3,4)11-16-6-5-7-18(23)10-16/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,25,26)(H,29,30)(H,24,27,28)
InChIKeyGAMCPNMHXVNJHI-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.36
Rot. Bonds8

About N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide

N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide (PubChem CID 164552975) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
PubChem CID164552975
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC NameN-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NC(C)(C)Cc2cccc(F)c2)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C22H27FN6O/c1-14-15(2)27-20(28-19(14)24-9-8-17-12-25-26-13-17)21(30)29-22(3,4)11-16-6-5-7-18(23)10-16/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,25,26)(H,29,30)(H,24,27,28)
InChIKeyGAMCPNMHXVNJHI-UHFFFAOYSA-N
XLogP3.36
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164553039
N-[1-(6-fluoro-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 170692811
[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-pyrrolidin-1-ylmethanone;fluorobenzene
CID 164552891
4,5-dimethyl-N-[1-(6-methyl-2-pyridinyl)ethyl]-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552930
N-[2-(3-fluoro-4-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552921
N-[(1R)-1-(3-methoxy-2-pyridinyl)ethyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552937
N-[1-(4-fluorophenyl)-2-methoxyethyl]-N,4,5-trimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164552889
[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]-[3-(trifluoromethoxy)azetidin-1-yl]methanone
CID 164552880
5-chloro-N-[(1R)-1-(6-fluoro-2-pyridinyl)ethyl]-4-methyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
CID 164553022
(4,4-difluoro-2-phenylpiperidin-1-yl)-[4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidin-2-yl]methanone
CID 164552944
N-[2-(3-fluorophenyl)ethyl]-6-methyl-3-nitropyridin-2-amine
CID 81138476
4-[2-(3-fluorophenyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 137015420

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide (CID 164552975) is N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide is Cc1nc(C(=O)NC(C)(C)Cc2cccc(F)c2)nc(NCCc2cn[nH]c2)c1C.
What is the InChIKey of N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The InChIKey is GAMCPNMHXVNJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c1-14-15(2)27-20(28-19(14)24-9-8-17-12-25-26-13-17)21(30)29-22(3,4)11-16-6-5-7-18(23)10-16/h5-7,10,12-13H,8-9,11H2,1-4H3,(H,25,26)(H,29,30)(H,24,27,28).
What are the key properties of N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)-2-methylpropan-2-yl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide is sourced from PubChem (CID 164552975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).