N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H29ClN4O4 — CID 86303213

IUPACN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C22H29ClN4O4/c1-14(26-15(2)28)16-5-7-17(8-6-16)31-18-9-10-27(11-18)20-19(23)21(25-13-24-20)30-12-22(3,4)29/h5-8,13-14,18,29H,9-12H2,1-4H3,(H,26,28)/t14-,18+/m0/s1
InChIKeyKLOBRSISDYSJBO-KBXCAEBGSA-N
MW448.95 g/mol
LogP3.13
Rot. Bonds8

About N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303213) has the molecular formula C22H29ClN4O4 and a molecular weight of 448.95 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303213
Molecular FormulaC22H29ClN4O4
Molecular Weight448.95 g/mol
Exact Mass448.19
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1
InChIInChI=1S/C22H29ClN4O4/c1-14(26-15(2)28)16-5-7-17(8-6-16)31-18-9-10-27(11-18)20-19(23)21(25-13-24-20)30-12-22(3,4)29/h5-8,13-14,18,29H,9-12H2,1-4H3,(H,26,28)/t14-,18+/m0/s1
InChIKeyKLOBRSISDYSJBO-KBXCAEBGSA-N
XLogP3.13
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.13
H-Bond Donors ≤ 52
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-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303213) is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is KLOBRSISDYSJBO-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H29ClN4O4/c1-14(26-15(2)28)16-5-7-17(8-6-16)31-18-9-10-27(11-18)20-19(23)21(25-13-24-20)30-12-22(3,4)29/h5-8,13-14,18,29H,9-12H2,1-4H3,(H,26,28)/t14-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 448.95 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 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-6-(2-hydroxy-2-methylpropoxy)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).