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

C24H32N6O2 — CID 91825104

IUPACN-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCN(CCC#N)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1
InChIInChI=1S/C24H32N6O2/c1-4-14-29(15-5-12-25)24-26-13-10-23(28-24)30-16-11-22(17-30)32-21-8-6-20(7-9-21)18(2)27-19(3)31/h6-10,13,18,22H,4-5,11,14-17H2,1-3H3,(H,27,31)/t18-,22+/m0/s1
InChIKeyLJHTULQGGOPKHJ-PGRDOPGGSA-N
MW436.56 g/mol
LogP3.46
Rot. Bonds10

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

N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91825104) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID91825104
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCCN(CCC#N)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1
InChIInChI=1S/C24H32N6O2/c1-4-14-29(15-5-12-25)24-26-13-10-23(28-24)30-16-11-22(17-30)32-21-8-6-20(7-9-21)18(2)27-19(3)31/h6-10,13,18,22H,4-5,11,14-17H2,1-3H3,(H,27,31)/t18-,22+/m0/s1
InChIKeyLJHTULQGGOPKHJ-PGRDOPGGSA-N
XLogP3.46
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.46
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-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91825104) is N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCCN(CCC#N)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is LJHTULQGGOPKHJ-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-4-14-29(15-5-12-25)24-26-13-10-23(28-24)30-16-11-22(17-30)32-21-8-6-20(7-9-21)18(2)27-19(3)31/h6-10,13,18,22H,4-5,11,14-17H2,1-3H3,(H,27,31)/t18-,22+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 436.56 g/mol, XLogP of 3.46, 10 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-[2-[2-cyanoethyl(propyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91825104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).