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

C21H29N5O2 — CID 86303519

IUPACN-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1
InChIInChI=1S/C21H29N5O2/c1-5-25(4)21-22-12-10-20(24-21)26-13-11-19(14-26)28-18-8-6-17(7-9-18)15(2)23-16(3)27/h6-10,12,15,19H,5,11,13-14H2,1-4H3,(H,23,27)/t15-,19+/m0/s1
InChIKeyYUHWFYVLIPRFDV-HNAYVOBHSA-N
MW383.50 g/mol
LogP2.79
Rot. Bonds7

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

N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303519) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303519
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1
InChIInChI=1S/C21H29N5O2/c1-5-25(4)21-22-12-10-20(24-21)26-13-11-19(14-26)28-18-8-6-17(7-9-18)15(2)23-16(3)27/h6-10,12,15,19H,5,11,13-14H2,1-4H3,(H,23,27)/t15-,19+/m0/s1
InChIKeyYUHWFYVLIPRFDV-HNAYVOBHSA-N
XLogP2.79
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303519) is N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCN(C)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-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is YUHWFYVLIPRFDV-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-5-25(4)21-22-12-10-20(24-21)26-13-11-19(14-26)28-18-8-6-17(7-9-18)15(2)23-16(3)27/h6-10,12,15,19H,5,11,13-14H2,1-4H3,(H,23,27)/t15-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 383.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[2-[ethyl(methyl)amino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).