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

C22H28ClN5O3 — CID 86303517

IUPACN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4(O)CC4)c3Cl)C2)cc1
InChIInChI=1S/C22H28ClN5O3/c1-14(27-15(2)29)16-3-5-17(6-4-16)31-18-7-10-28(11-18)21-19(23)20(25-13-26-21)24-12-22(30)8-9-22/h3-6,13-14,18,30H,7-12H2,1-2H3,(H,27,29)(H,24,25,26)/t14-,18+/m0/s1
InChIKeySHRPYGWDZDNSKH-KBXCAEBGSA-N
MW445.95 g/mol
LogP2.92
Rot. Bonds8

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

N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 86303517) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID86303517
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC NameN-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4(O)CC4)c3Cl)C2)cc1
InChIInChI=1S/C22H28ClN5O3/c1-14(27-15(2)29)16-3-5-17(6-4-16)31-18-7-10-28(11-18)21-19(23)20(25-13-26-21)24-12-22(30)8-9-22/h3-6,13-14,18,30H,7-12H2,1-2H3,(H,27,29)(H,24,25,26)/t14-,18+/m0/s1
InChIKeySHRPYGWDZDNSKH-KBXCAEBGSA-N
XLogP2.92
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 86303517) is N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4(O)CC4)c3Cl)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is SHRPYGWDZDNSKH-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-14(27-15(2)29)16-3-5-17(6-4-16)31-18-7-10-28(11-18)21-19(23)20(25-13-26-21)24-12-22(30)8-9-22/h3-6,13-14,18,30H,7-12H2,1-2H3,(H,27,29)(H,24,25,26)/t14-,18+/m0/s1.
What are the key properties of N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[(3R)-1-[5-chloro-6-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 445.95 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 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-[(1-hydroxycyclopropyl)methylamino]pyrimidin-4-yl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 86303517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).