N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide

C22H26ClN5O3 — CID 122497717

IUPACN-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(Cn2ccc3c(OCc4cc(Cl)ccn4)ncnc32)C1
InChIInChI=1S/C22H26ClN5O3/c1-14(27-15(2)29)11-30-19-7-16(8-19)10-28-6-4-20-21(28)25-13-26-22(20)31-12-18-9-17(23)3-5-24-18/h3-6,9,13-14,16,19H,7-8,10-12H2,1-2H3,(H,27,29)/t14-,16?,19?/m0/s1
InChIKeyKQISBOSDEQETMP-ASFAAARLSA-N
MW443.94 g/mol
LogP3.38
Rot. Bonds9

About N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide

N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide (PubChem CID 122497717) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide
PubChem CID122497717
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC NameN-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C)COC1CC(Cn2ccc3c(OCc4cc(Cl)ccn4)ncnc32)C1
InChIInChI=1S/C22H26ClN5O3/c1-14(27-15(2)29)11-30-19-7-16(8-19)10-28-6-4-20-21(28)25-13-26-22(20)31-12-18-9-17(23)3-5-24-18/h3-6,9,13-14,16,19H,7-8,10-12H2,1-2H3,(H,27,29)/t14-,16?,19?/m0/s1
InChIKeyKQISBOSDEQETMP-ASFAAARLSA-N
XLogP3.38
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide (CID 122497717) is N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide is CC(=O)N[C@@H](C)COC1CC(Cn2ccc3c(OCc4cc(Cl)ccn4)ncnc32)C1.
What is the InChIKey of N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide?
The InChIKey is KQISBOSDEQETMP-ASFAAARLSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-14(27-15(2)29)11-30-19-7-16(8-19)10-28-6-4-20-21(28)25-13-26-22(20)31-12-18-9-17(23)3-5-24-18/h3-6,9,13-14,16,19H,7-8,10-12H2,1-2H3,(H,27,29)/t14-,16?,19?/m0/s1.
What are the key properties of N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide?
N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide has a molecular weight of 443.94 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-[[4-[(4-chloro-2-pyridinyl)methoxy]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]cyclobutyl]oxypropan-2-yl]acetamide is sourced from PubChem (CID 122497717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).