(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione

C22H31ClN6O2 — CID 157405215

IUPAC(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione
SMILESCc1nc(N)c(CCC2CCN(C(=O)[C@H](C)CC(=O)c3cn(C)nc3C)CC2)c(Cl)n1
InChIInChI=1S/C22H31ClN6O2/c1-13(11-19(30)18-12-28(4)27-14(18)2)22(31)29-9-7-16(8-10-29)5-6-17-20(23)25-15(3)26-21(17)24/h12-13,16H,5-11H2,1-4H3,(H2,24,25,26)/t13-/m1/s1
InChIKeyBNQHALSDMBZWSV-CYBMUJFWSA-N
MW446.98 g/mol
LogP3.14
Rot. Bonds7

About (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione

(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione (PubChem CID 157405215) has the molecular formula C22H31ClN6O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione.

Molecular Properties

Compound Name(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione
PubChem CID157405215
Molecular FormulaC22H31ClN6O2
Molecular Weight446.98 g/mol
Exact Mass446.22
IUPAC Name(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione
SMILESCc1nc(N)c(CCC2CCN(C(=O)[C@H](C)CC(=O)c3cn(C)nc3C)CC2)c(Cl)n1
InChIInChI=1S/C22H31ClN6O2/c1-13(11-19(30)18-12-28(4)27-14(18)2)22(31)29-9-7-16(8-10-29)5-6-17-20(23)25-15(3)26-21(17)24/h12-13,16H,5-11H2,1-4H3,(H2,24,25,26)/t13-/m1/s1
InChIKeyBNQHALSDMBZWSV-CYBMUJFWSA-N
XLogP3.14
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione with MolForge

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Related Compounds

(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methylhexane-1,4-dione
CID 158163220
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(4-methoxyphenyl)-2-methylbutane-1,4-dione
CID 160526661
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione
CID 159743248
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-2-methyl-4-(2-methyl-1,3-oxazol-4-yl)butane-1,4-dione
CID 148833720
(2S)-2-amino-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 131732849
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(2-methylpyrazol-3-yl)butane-1,4-dione
CID 158047594
1-[4-[2-(4-amino-2,6-dimethylpyrimidin-5-yl)ethyl]piperidin-1-yl]-2-methyl-4-(1-methylpyrrol-2-yl)butane-1,4-dione
CID 149482336
methyl N-[1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 122635435
N-[(2S)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]azepan-1-yl]-1-oxopropan-2-yl]-1-methylpyrazole-3-carboxamide
CID 122635445
1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one
CID 137381034
[3-(bromomethyl)pyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802318
(2R)-2-amino-1-[4-(2-phenylethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119276186

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione?
The IUPAC name of (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione (CID 157405215) is (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione.
What is the SMILES notation for (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione?
The canonical SMILES for (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione is Cc1nc(N)c(CCC2CCN(C(=O)[C@H](C)CC(=O)c3cn(C)nc3C)CC2)c(Cl)n1.
What is the InChIKey of (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione?
The InChIKey is BNQHALSDMBZWSV-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H31ClN6O2/c1-13(11-19(30)18-12-28(4)27-14(18)2)22(31)29-9-7-16(8-10-29)5-6-17-20(23)25-15(3)26-21(17)24/h12-13,16H,5-11H2,1-4H3,(H2,24,25,26)/t13-/m1/s1.
What are the key properties of (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione?
(2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione has a molecular weight of 446.98 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[2-(4-amino-6-chloro-2-methylpyrimidin-5-yl)ethyl]piperidin-1-yl]-4-(1,3-dimethylpyrazol-4-yl)-2-methylbutane-1,4-dione is sourced from PubChem (CID 157405215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).