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

C22H22FN7O2 — CID 164552868

IUPACN-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NC(c2cccc(F)c2)c2ncco2)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C22H22FN7O2/c1-13-14(2)28-20(30-19(13)24-7-6-15-11-26-27-12-15)21(31)29-18(22-25-8-9-32-22)16-4-3-5-17(23)10-16/h3-5,8-12,18H,6-7H2,1-2H3,(H,26,27)(H,29,31)(H,24,28,30)
InChIKeyDITNKUCCLJAGPU-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.12
Rot. Bonds8

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

N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide (PubChem CID 164552868) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
PubChem CID164552868
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC NameN-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide
SMILESCc1nc(C(=O)NC(c2cccc(F)c2)c2ncco2)nc(NCCc2cn[nH]c2)c1C
InChIInChI=1S/C22H22FN7O2/c1-13-14(2)28-20(30-19(13)24-7-6-15-11-26-27-12-15)21(31)29-18(22-25-8-9-32-22)16-4-3-5-17(23)10-16/h3-5,8-12,18H,6-7H2,1-2H3,(H,26,27)(H,29,31)(H,24,28,30)
InChIKeyDITNKUCCLJAGPU-UHFFFAOYSA-N
XLogP3.12
TPSA121.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide (CID 164552868) is N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide is Cc1nc(C(=O)NC(c2cccc(F)c2)c2ncco2)nc(NCCc2cn[nH]c2)c1C.
What is the InChIKey of N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
The InChIKey is DITNKUCCLJAGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c1-13-14(2)28-20(30-19(13)24-7-6-15-11-26-27-12-15)21(31)29-18(22-25-8-9-32-22)16-4-3-5-17(23)10-16/h3-5,8-12,18H,6-7H2,1-2H3,(H,26,27)(H,29,31)(H,24,28,30).
What are the key properties of N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide?
N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)-(1,3-oxazol-2-yl)methyl]-4,5-dimethyl-6-[2-(1H-pyrazol-4-yl)ethylamino]pyrimidine-2-carboxamide is sourced from PubChem (CID 164552868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).