(2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one

C22H29N5O — CID 157199538

IUPAC(2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one
SMILESCC[C@H](Cn1ccc2cnc(Cc3cnn([C@@H]4CCCC4=O)c3)nc21)C(C)C
InChIInChI=1S/C22H29N5O/c1-4-17(15(2)3)14-26-9-8-18-12-23-21(25-22(18)26)10-16-11-24-27(13-16)19-6-5-7-20(19)28/h8-9,11-13,15,17,19H,4-7,10,14H2,1-3H3/t17-,19-/m1/s1
InChIKeyOTLAMNUQTDRDAB-IEBWSBKVSA-N
MW379.51 g/mol
LogP4.19
Rot. Bonds7

About (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one

(2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one (PubChem CID 157199538) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one
PubChem CID157199538
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one
SMILESCC[C@H](Cn1ccc2cnc(Cc3cnn([C@@H]4CCCC4=O)c3)nc21)C(C)C
InChIInChI=1S/C22H29N5O/c1-4-17(15(2)3)14-26-9-8-18-12-23-21(25-22(18)26)10-16-11-24-27(13-16)19-6-5-7-20(19)28/h8-9,11-13,15,17,19H,4-7,10,14H2,1-3H3/t17-,19-/m1/s1
InChIKeyOTLAMNUQTDRDAB-IEBWSBKVSA-N
XLogP4.19
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one?
The IUPAC name of (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one (CID 157199538) is (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one.
What is the SMILES notation for (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one?
The canonical SMILES for (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one is CC[C@H](Cn1ccc2cnc(Cc3cnn([C@@H]4CCCC4=O)c3)nc21)C(C)C.
What is the InChIKey of (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one?
The InChIKey is OTLAMNUQTDRDAB-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H29N5O/c1-4-17(15(2)3)14-26-9-8-18-12-23-21(25-22(18)26)10-16-11-24-27(13-16)19-6-5-7-20(19)28/h8-9,11-13,15,17,19H,4-7,10,14H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one?
(2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one has a molecular weight of 379.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[7-[(2S)-2-ethyl-3-methylbutyl]pyrrolo[2,3-d]pyrimidin-2-yl]methyl]pyrazol-1-yl]cyclopentan-1-one is sourced from PubChem (CID 157199538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).