1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol

C18H16ClFN6O — CID 59354474

IUPAC1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol
SMILESOC1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncnc2)C1
InChIInChI=1S/C18H16ClFN6O/c19-15-5-12(1-2-16(15)20)24-18-23-8-14(11-6-21-10-22-7-11)17(25-18)26-4-3-13(27)9-26/h1-2,5-8,10,13,27H,3-4,9H2,(H,23,24,25)
InChIKeyDLQDUYZJWPRVPS-UHFFFAOYSA-N
MW386.82 g/mol
LogP3.04
Rot. Bonds4

About 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol

1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol (PubChem CID 59354474) has the molecular formula C18H16ClFN6O and a molecular weight of 386.82 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol
PubChem CID59354474
Molecular FormulaC18H16ClFN6O
Molecular Weight386.82 g/mol
Exact Mass386.11
IUPAC Name1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol
SMILESOC1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncnc2)C1
InChIInChI=1S/C18H16ClFN6O/c19-15-5-12(1-2-16(15)20)24-18-23-8-14(11-6-21-10-22-7-11)17(25-18)26-4-3-13(27)9-26/h1-2,5-8,10,13,27H,3-4,9H2,(H,23,24,25)
InChIKeyDLQDUYZJWPRVPS-UHFFFAOYSA-N
XLogP3.04
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol with MolForge

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Related Compounds

[1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]piperidin-3-yl]methanol
CID 59354561
1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 59353943
5-(2-aminopyrimidin-5-yl)-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyrimidin-2-amine
CID 68647409
5-[2-(3-chloro-4-fluoroanilino)-4-(2,5-dimethylpyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59354582
ethyl 5-[4-(4-acetamidopiperidin-1-yl)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354205
N-(3-chloro-4-fluorophenyl)-4-methylsulfinyl-5-pyrimidin-5-ylpyrimidin-2-amine
CID 143967072
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-5-yl]pyridine-3-carboxylate
CID 45274098
5-[2-(3-chloro-4-fluoroanilino)-4-(4-chloropyrazol-1-yl)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353282
ethyl 5-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]pyridine-3-carboxylate
CID 59353235
[[5-[2-(3-chloro-4-fluoroanilino)-4-(4-methylsulfanylpiperazin-1-yl)pyrimidin-5-yl]-3-pyridinyl]-ethoxymethylidene]tungsten
CID 143967139
[4-[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 59353531
3-[3-[2-(3-chloro-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646465

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol (CID 59354474) is 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol is OC1CCN(c2nc(Nc3ccc(F)c(Cl)c3)ncc2-c2cncnc2)C1.
What is the InChIKey of 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol?
The InChIKey is DLQDUYZJWPRVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN6O/c19-15-5-12(1-2-16(15)20)24-18-23-8-14(11-6-21-10-22-7-11)17(25-18)26-4-3-13(27)9-26/h1-2,5-8,10,13,27H,3-4,9H2,(H,23,24,25).
What are the key properties of 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol?
1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol has a molecular weight of 386.82 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluoroanilino)-5-pyrimidin-5-ylpyrimidin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 59354474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).