(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

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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).