(2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide

C20H24ClFN6O — CID 118066374

IUPAC(2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide
SMILESNc1cc(N2CCC[C@@H](NC(=O)[C@H](Nc3cc(F)cc(Cl)c3)C3CC3)C2)ncn1
InChIInChI=1S/C20H24ClFN6O/c21-13-6-14(22)8-16(7-13)26-19(12-3-4-12)20(29)27-15-2-1-5-28(10-15)18-9-17(23)24-11-25-18/h6-9,11-12,15,19,26H,1-5,10H2,(H,27,29)(H2,23,24,25)/t15-,19-/m1/s1
InChIKeyANAHJGAKMMEZDF-DNVCBOLYSA-N
MW418.90 g/mol
LogP2.83
Rot. Bonds6

About (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide

(2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide (PubChem CID 118066374) has the molecular formula C20H24ClFN6O and a molecular weight of 418.90 g/mol. Its IUPAC name is (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide
PubChem CID118066374
Molecular FormulaC20H24ClFN6O
Molecular Weight418.90 g/mol
Exact Mass418.17
IUPAC Name(2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide
SMILESNc1cc(N2CCC[C@@H](NC(=O)[C@H](Nc3cc(F)cc(Cl)c3)C3CC3)C2)ncn1
InChIInChI=1S/C20H24ClFN6O/c21-13-6-14(22)8-16(7-13)26-19(12-3-4-12)20(29)27-15-2-1-5-28(10-15)18-9-17(23)24-11-25-18/h6-9,11-12,15,19,26H,1-5,10H2,(H,27,29)(H2,23,24,25)/t15-,19-/m1/s1
InChIKeyANAHJGAKMMEZDF-DNVCBOLYSA-N
XLogP2.83
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide with MolForge

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Related Compounds

Vecabrutinib
CID 72547837
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
(R)-N-(1-(6-aminopyrimidin-4-yl)piperidin-3-yl)-2-(3,5-dichlorophenylamino)acetamide
CID 67969299
(R)-2-(3,5-dichlorophenylamino)-N-(1-(6-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)acetamide
CID 67969384
N-[(3R)-1-(2-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3,5-dichloroanilino)acetamide
CID 68064526
N-(3-Chloro-4-fluoro-phenyl)-N-(isopropylcarbamoyl-methyl)-N'-pyridin-2-yl-succinamide
CID 650102
N-(3-Chloro-4-fluorophenyl)-1-(pyrimidin-2-YL)piperidine-4-carboxamide
CID 16014601
1-[2-(4-chloroanilino)-6-methylpyrimidin-4-yl]-N,N-diethylpiperidine-3-carboxamide
CID 44523652
N-[3-chloro-4-[4-(cyclopropylmethylamino)piperidin-1-yl]phenyl]-2-pyrimidin-2-ylbutanamide
CID 52949834
1-(3-amino-2-pyridinyl)-N-(3-chloro-4-fluorophenyl)piperidine-4-carboxamide
CID 145963299
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid (3-chloro-phenyl)-amide
CID 3224223
1-[(3R)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 59174459

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide?
The IUPAC name of (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide (CID 118066374) is (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide.
What is the SMILES notation for (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide?
The canonical SMILES for (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide is Nc1cc(N2CCC[C@@H](NC(=O)[C@H](Nc3cc(F)cc(Cl)c3)C3CC3)C2)ncn1.
What is the InChIKey of (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide?
The InChIKey is ANAHJGAKMMEZDF-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H24ClFN6O/c21-13-6-14(22)8-16(7-13)26-19(12-3-4-12)20(29)27-15-2-1-5-28(10-15)18-9-17(23)24-11-25-18/h6-9,11-12,15,19,26H,1-5,10H2,(H,27,29)(H2,23,24,25)/t15-,19-/m1/s1.
What are the key properties of (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide?
(2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide has a molecular weight of 418.90 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetamide is sourced from PubChem (CID 118066374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).