7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine

C16H23ClN4 — CID 89189339

IUPAC7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1cc2c(Cl)ncnc2n1C[C@@H]1CCCN1C(C)(C)C
InChIInChI=1S/C16H23ClN4/c1-11-8-13-14(17)18-10-19-15(13)20(11)9-12-6-5-7-21(12)16(2,3)4/h8,10,12H,5-7,9H2,1-4H3/t12-/m0/s1
InChIKeyJDQMKVDOQCMZEP-LBPRGKRZSA-N
MW306.84 g/mol
LogP3.66
Rot. Bonds2

About 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine

7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 89189339) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine
PubChem CID89189339
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1cc2c(Cl)ncnc2n1C[C@@H]1CCCN1C(C)(C)C
InChIInChI=1S/C16H23ClN4/c1-11-8-13-14(17)18-10-19-15(13)20(11)9-12-6-5-7-21(12)16(2,3)4/h8,10,12H,5-7,9H2,1-4H3/t12-/m0/s1
InChIKeyJDQMKVDOQCMZEP-LBPRGKRZSA-N
XLogP3.66
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-6-methyl-7-(pyrrolidin-2-ylmethyl)pyrrolo[2,3-d]pyrimidine
CID 141348841
4-chloro-6-methyl-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidine
CID 171513217
(2R)-1-tert-butyl-2-propylpyrrolidine
CID 126550968
tert-butyl 4-[2-[4-chloro-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]piperidine-1-carboxylate
CID 171417165
tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 86610480
tert-butyl 2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 141113921
[4-[(1-tert-butylpyrrolidin-2-yl)methyl]phenyl]methanol
CID 175185076
2-(1-tert-butylpyrrolidin-2-yl)-5-methylpyridine
CID 121450458
1-(1-tert-butylpiperidin-2-yl)-N,N-dimethylmethanamine
CID 21132217
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-methylpropan-2-ol
CID 56780852
1-tert-butyl-8-[[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-1,8-diazaspiro[5.5]undecane
CID 156542669
1-[1-(6-chloro-5-propan-2-ylpyrimidin-4-yl)pyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 55230088

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine (CID 89189339) is 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine is Cc1cc2c(Cl)ncnc2n1C[C@@H]1CCCN1C(C)(C)C.
What is the InChIKey of 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine?
The InChIKey is JDQMKVDOQCMZEP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23ClN4/c1-11-8-13-14(17)18-10-19-15(13)20(11)9-12-6-5-7-21(12)16(2,3)4/h8,10,12H,5-7,9H2,1-4H3/t12-/m0/s1.
What are the key properties of 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine?
7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 306.84 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S)-1-tert-butylpyrrolidin-2-yl]methyl]-4-chloro-6-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 89189339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).