N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H27ClN6O2 — CID 91825124

IUPACN-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CCC#N)ncc3Cl)C2)cc1
InChIInChI=1S/C22H27ClN6O2/c1-15(26-16(2)30)17-5-7-18(8-6-17)31-19-9-12-29(14-19)21-20(23)13-25-22(27-21)28(3)11-4-10-24/h5-8,13,15,19H,4,9,11-12,14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
InChIKeyQTVCLQWJFLHDTQ-HNAYVOBHSA-N
MW442.95 g/mol
LogP3.33
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825124) has the molecular formula C22H27ClN6O2 and a molecular weight of 442.95 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91825124
Molecular FormulaC22H27ClN6O2
Molecular Weight442.95 g/mol
Exact Mass442.19
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CCC#N)ncc3Cl)C2)cc1
InChIInChI=1S/C22H27ClN6O2/c1-15(26-16(2)30)17-5-7-18(8-6-17)31-19-9-12-29(14-19)21-20(23)13-25-22(27-21)28(3)11-4-10-24/h5-8,13,15,19H,4,9,11-12,14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1
InChIKeyQTVCLQWJFLHDTQ-HNAYVOBHSA-N
XLogP3.33
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825124) is N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CCC#N)ncc3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is QTVCLQWJFLHDTQ-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H27ClN6O2/c1-15(26-16(2)30)17-5-7-18(8-6-17)31-19-9-12-29(14-19)21-20(23)13-25-22(27-21)28(3)11-4-10-24/h5-8,13,15,19H,4,9,11-12,14H2,1-3H3,(H,26,30)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 442.95 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-chloro-2-[2-cyanoethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).