1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide

C23H22FN5O2 — CID 118141083

IUPAC1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1ncc(C(C)O)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C23H22FN5O2/c1-13-9-18-17(21(25)31)7-4-8-20(18)29(13)23-27-12-19(14(2)30)22(28-23)26-11-15-5-3-6-16(24)10-15/h3-10,12,14,30H,11H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyMNMOJIKXKFNBED-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.63
Rot. Bonds6

About 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide

1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 118141083) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
PubChem CID118141083
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC Name1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1ncc(C(C)O)c(NCc2cccc(F)c2)n1
InChIInChI=1S/C23H22FN5O2/c1-13-9-18-17(21(25)31)7-4-8-20(18)29(13)23-27-12-19(14(2)30)22(28-23)26-11-15-5-3-6-16(24)10-15/h3-10,12,14,30H,11H2,1-2H3,(H2,25,31)(H,26,27,28)
InChIKeyMNMOJIKXKFNBED-UHFFFAOYSA-N
XLogP3.63
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(3-fluorophenyl)methylamino]-5,6,7,8-tetrahydrooxepino[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 122685291
1-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-methylindole-4-carboxamide
CID 118141155
1-[4-(benzylamino)-5-(methoxymethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141287
1-[4-(benzylamino)-5-(2-methoxyethoxy)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141204
1-[4-(benzylamino)-5-chloropyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141236
1-[4-(benzylamino)-5-ethylpyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141378
1-[4-(benzylamino)-5-piperidin-4-ylpyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141179
1-[5-(aminomethyl)-4-(benzylamino)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141106
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141117
1-[4-(benzylamino)-5-(oxolan-2-yl)pyrimidin-2-yl]-2-methylindole-4-carboxamide
CID 118141286
1-[4-(benzylamino)-5-(2-methoxyethyl)pyrimidin-2-yl]-6-fluoro-2-methylindole-4-carboxamide
CID 118141358

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide (CID 118141083) is 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1ncc(C(C)O)c(NCc2cccc(F)c2)n1.
What is the InChIKey of 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The InChIKey is MNMOJIKXKFNBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-13-9-18-17(21(25)31)7-4-8-20(18)29(13)23-27-12-19(14(2)30)22(28-23)26-11-15-5-3-6-16(24)10-15/h3-10,12,14,30H,11H2,1-2H3,(H2,25,31)(H,26,27,28).
What are the key properties of 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide?
1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-fluorophenyl)methylamino]-5-(1-hydroxyethyl)pyrimidin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 118141083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).