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

C22H28ClN5O2 — CID 86303522

IUPACN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4CC4)c3Cl)C2)cc1
InChIInChI=1S/C22H28ClN5O2/c1-14(27-15(2)29)17-5-7-18(8-6-17)30-19-9-10-28(12-19)22-20(23)21(25-13-26-22)24-11-16-3-4-16/h5-8,13-14,16,19H,3-4,9-12H2,1-2H3,(H,27,29)(H,24,25,26)/t14-,19+/m0/s1
InChIKeyRIERUWCQQSOLBA-IFXJQAMLSA-N
MW429.95 g/mol
LogP3.81
Rot. Bonds8

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

N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303522) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303522
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4CC4)c3Cl)C2)cc1
InChIInChI=1S/C22H28ClN5O2/c1-14(27-15(2)29)17-5-7-18(8-6-17)30-19-9-10-28(12-19)22-20(23)21(25-13-26-22)24-11-16-3-4-16/h5-8,13-14,16,19H,3-4,9-12H2,1-2H3,(H,27,29)(H,24,25,26)/t14-,19+/m0/s1
InChIKeyRIERUWCQQSOLBA-IFXJQAMLSA-N
XLogP3.81
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303522) is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4CC4)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is RIERUWCQQSOLBA-IFXJQAMLSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-14(27-15(2)29)17-5-7-18(8-6-17)30-19-9-10-28(12-19)22-20(23)21(25-13-26-22)24-11-16-3-4-16/h5-8,13-14,16,19H,3-4,9-12H2,1-2H3,(H,27,29)(H,24,25,26)/t14-,19+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 429.95 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-(cyclopropylmethylamino)pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).