N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine

C21H23ClN6 — CID 46898076

IUPACN-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine
SMILESCN(C)[C@@H]1CCN(c2cc(Nc3cc(Cl)ccn3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C21H23ClN6/c1-27(2)17-9-11-28(14-17)20-13-19(24-18-12-16(22)8-10-23-18)25-21(26-20)15-6-4-3-5-7-15/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,23,24,25,26)/t17-/m1/s1
InChIKeyOEMKIVSYIQBSIJ-QGZVFWFLSA-N
MW394.91 g/mol
LogP4.08
Rot. Bonds5

About N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine

N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine (PubChem CID 46898076) has the molecular formula C21H23ClN6 and a molecular weight of 394.91 g/mol. Its IUPAC name is N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine
PubChem CID46898076
Molecular FormulaC21H23ClN6
Molecular Weight394.91 g/mol
Exact Mass394.17
IUPAC NameN-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine
SMILESCN(C)[C@@H]1CCN(c2cc(Nc3cc(Cl)ccn3)nc(-c3ccccc3)n2)C1
InChIInChI=1S/C21H23ClN6/c1-27(2)17-9-11-28(14-17)20-13-19(24-18-12-16(22)8-10-23-18)25-21(26-20)15-6-4-3-5-7-15/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,23,24,25,26)/t17-/m1/s1
InChIKeyOEMKIVSYIQBSIJ-QGZVFWFLSA-N
XLogP4.08
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine?
The IUPAC name of N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine (CID 46898076) is N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine is CN(C)[C@@H]1CCN(c2cc(Nc3cc(Cl)ccn3)nc(-c3ccccc3)n2)C1.
What is the InChIKey of N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine?
The InChIKey is OEMKIVSYIQBSIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23ClN6/c1-27(2)17-9-11-28(14-17)20-13-19(24-18-12-16(22)8-10-23-18)25-21(26-20)15-6-4-3-5-7-15/h3-8,10,12-13,17H,9,11,14H2,1-2H3,(H,23,24,25,26)/t17-/m1/s1.
What are the key properties of N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine?
N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine has a molecular weight of 394.91 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-pyridinyl)-6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 46898076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).