N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide

C23H26FN7O2 — CID 91020246

IUPACN-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide
SMILESCc1cc(Nc2cc(NC(=O)CCN3CCOCC3)nc(C=Cc3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C23H26FN7O2/c1-16-14-22(30-29-16)27-20-15-21(28-23(32)8-9-31-10-12-33-13-11-31)26-19(25-20)7-4-17-2-5-18(24)6-3-17/h2-7,14-15H,8-13H2,1H3,(H3,25,26,27,28,29,30,32)
InChIKeyDEGHKYUHIXDWBC-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.22
Rot. Bonds8

About N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide

N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide (PubChem CID 91020246) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide.

Molecular Properties

Compound NameN-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide
PubChem CID91020246
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC NameN-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide
SMILESCc1cc(Nc2cc(NC(=O)CCN3CCOCC3)nc(C=Cc3ccc(F)cc3)n2)n[nH]1
InChIInChI=1S/C23H26FN7O2/c1-16-14-22(30-29-16)27-20-15-21(28-23(32)8-9-31-10-12-33-13-11-31)26-19(25-20)7-4-17-2-5-18(24)6-3-17/h2-7,14-15H,8-13H2,1H3,(H3,25,26,27,28,29,30,32)
InChIKeyDEGHKYUHIXDWBC-UHFFFAOYSA-N
XLogP3.22
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(5-methyl-1H-pyrazol-3-yl)-6-N-(2-morpholin-4-ylethyl)-2-(2-phenylethenyl)pyrimidine-4,6-diamine
CID 91499361
N-(2-fluorophenyl)-2-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]acetamide
CID 166628965
(2S,3S)-2,3-dihydroxybutanedioic acid;6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 66576993
4-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-yl-2-(2-phenylethenyl)pyrimidine-4,5-diamine
CID 66738881
2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide
CID 66985008
N-[4-[2-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]ethenyl]phenyl]cyclopropanesulfonamide
CID 91544778
(1S,4R)-3-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 89366104
6-(4,4-dimethylpiperazin-4-ium-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(2-phenylethenyl)pyrimidin-4-amine
CID 91155794
N-(5-methyl-1H-pyrazol-3-yl)morpholine-4-carboxamide
CID 78993786
N-(5-methyl-1H-pyrazol-3-yl)-6-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-phenylethenyl)pyrimidin-4-amine
CID 67429194
1-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-[(E)-2-phenylethenyl]pyrimidin-4-yl]azepan-4-ol
CID 143436235
N-(5-methyl-1H-pyrazol-3-yl)-6-(3-methylpyrrolidin-1-yl)-2-[(E)-2-phenylethenyl]pyrimidin-4-amine
CID 89062021

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide?
The IUPAC name of N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide (CID 91020246) is N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide.
What is the SMILES notation for N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide?
The canonical SMILES for N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide is Cc1cc(Nc2cc(NC(=O)CCN3CCOCC3)nc(C=Cc3ccc(F)cc3)n2)n[nH]1.
What is the InChIKey of N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide?
The InChIKey is DEGHKYUHIXDWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-16-14-22(30-29-16)27-20-15-21(28-23(32)8-9-31-10-12-33-13-11-31)26-19(25-20)7-4-17-2-5-18(24)6-3-17/h2-7,14-15H,8-13H2,1H3,(H3,25,26,27,28,29,30,32).
What are the key properties of N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide?
N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide has a molecular weight of 451.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-fluorophenyl)ethenyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-3-morpholin-4-ylpropanamide is sourced from PubChem (CID 91020246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).