2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide

C27H28FN5O3 — CID 158859755

IUPAC2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCCC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2CN2CCCC2)n1
InChIInChI=1S/C27H28FN5O3/c28-18-6-8-19(9-7-18)36-20-10-11-21(17(14-20)16-33-12-1-2-13-33)27-31-23(26(29)35)15-25(32-27)30-22-4-3-5-24(22)34/h6-11,14-15,22H,1-5,12-13,16H2,(H2,29,35)(H,30,31,32)/t22-/m0/s1
InChIKeyJAMWIUUEQBFEOV-QFIPXVFZSA-N
MW489.55 g/mol
LogP4.30
Rot. Bonds8

About 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide

2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide (PubChem CID 158859755) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide
PubChem CID158859755
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N[C@H]2CCCC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2CN2CCCC2)n1
InChIInChI=1S/C27H28FN5O3/c28-18-6-8-19(9-7-18)36-20-10-11-21(17(14-20)16-33-12-1-2-13-33)27-31-23(26(29)35)15-25(32-27)30-22-4-3-5-24(22)34/h6-11,14-15,22H,1-5,12-13,16H2,(H2,29,35)(H,30,31,32)/t22-/m0/s1
InChIKeyJAMWIUUEQBFEOV-QFIPXVFZSA-N
XLogP4.30
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide
CID 159060665
2-[4-(4-fluorophenoxy)-3-(piperidin-1-ylmethyl)phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 90389959
2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[[(3S)-2-oxopyrrolidin-3-yl]amino]pyrimidine-4-carboxamide
CID 85469833
2-[2-[(cyclopropylamino)methyl]-4-(4-fluorophenoxy)phenyl]-6-[(2-hydroxypyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 123163303
6-[[(3S)-2-oxopyrrolidin-3-yl]amino]-2-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
CID 85469659
2-[4-[(5-cyclopropyl-2-pyridinyl)oxy]phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide
CID 157312360
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283530
2-[4-[2-[(4-methylpiperazin-1-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 90390458
2-[2-(2-methylpyrazol-3-yl)-4-[4-(trifluoromethyl)phenoxy]phenyl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
CID 90391209
2-[4-(4-fluorophenoxy)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 134478391
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617
2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide
CID 163698421

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide (CID 158859755) is 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide is NC(=O)c1cc(N[C@H]2CCCC2=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2CN2CCCC2)n1.
What is the InChIKey of 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide?
The InChIKey is JAMWIUUEQBFEOV-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28FN5O3/c28-18-6-8-19(9-7-18)36-20-10-11-21(17(14-20)16-33-12-1-2-13-33)27-31-23(26(29)35)15-25(32-27)30-22-4-3-5-24(22)34/h6-11,14-15,22H,1-5,12-13,16H2,(H2,29,35)(H,30,31,32)/t22-/m0/s1.
What are the key properties of 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide?
2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide has a molecular weight of 489.55 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenoxy)-2-(pyrrolidin-1-ylmethyl)phenyl]-6-[[(1S)-2-oxocyclopentyl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 158859755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).