(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

C22H31ClN6O2 — CID 159743248

IUPAC(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
SMILESCCn1nccc1C(=O)C[C@@H](C)C(=O)N1CCC(CCc2c(N)nc(C)nc2Cl)CC1
InChIInChI=1S/C22H31ClN6O2/c1-4-29-18(7-10-25-29)19(30)13-14(2)22(31)28-11-8-16(9-12-28)5-6-17-20(23)26-15(3)27-21(17)24/h7,10,14,16H,4-6,8-9,11-13H2,1-3H3,(H2,24,26,27)/t14-/m1/s1
InChIKeyNCSKQLMNDFXIER-CQSZACIVSA-N
MW446.98 g/mol
LogP3.32
Rot. Bonds8

About (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

(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 (PubChem CID 159743248) 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-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione
PubChem CID159743248
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-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione
SMILESCCn1nccc1C(=O)C[C@@H](C)C(=O)N1CCC(CCc2c(N)nc(C)nc2Cl)CC1
InChIInChI=1S/C22H31ClN6O2/c1-4-29-18(7-10-25-29)19(30)13-14(2)22(31)28-11-8-16(9-12-28)5-6-17-20(23)26-15(3)27-21(17)24/h7,10,14,16H,4-6,8-9,11-13H2,1-3H3,(H2,24,26,27)/t14-/m1/s1
InChIKeyNCSKQLMNDFXIER-CQSZACIVSA-N
XLogP3.32
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 53.32
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-(2-ethylpyrazol-3-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
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
(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
(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]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-(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
3-amino-1-(2-ethylpyrazol-3-yl)-5,5-dimethylhexan-1-one
CID 116614577
(2-ethylpyrazol-3-yl)-[4-(2-pyridin-4-yloxyethyl)piperidin-1-yl]methanone
CID 53150962
[4-[2-(cyclopropylmethoxy)ethyl]piperidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 71841527

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-(2-ethylpyrazol-3-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-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione (CID 159743248) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1nccc1C(=O)C[C@@H](C)C(=O)N1CCC(CCc2c(N)nc(C)nc2Cl)CC1.
What is the InChIKey of (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?
The InChIKey is NCSKQLMNDFXIER-CQSZACIVSA-N. The full InChI is InChI=1S/C22H31ClN6O2/c1-4-29-18(7-10-25-29)19(30)13-14(2)22(31)28-11-8-16(9-12-28)5-6-17-20(23)26-15(3)27-21(17)24/h7,10,14,16H,4-6,8-9,11-13H2,1-3H3,(H2,24,26,27)/t14-/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-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione?
(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 has a molecular weight of 446.98 g/mol, XLogP of 3.32, 8 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-(2-ethylpyrazol-3-yl)-2-methylbutane-1,4-dione is sourced from PubChem (CID 159743248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).