ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate

C23H35N5O3 — CID 95103327

IUPACethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CC[C@H]2CCCN(c3cc(NC4CC4)ncn3)C2)C1
InChIInChI=1S/C23H35N5O3/c1-2-31-23(30)18-6-4-12-28(15-18)22(29)10-7-17-5-3-11-27(14-17)21-13-20(24-16-25-21)26-19-8-9-19/h13,16-19H,2-12,14-15H2,1H3,(H,24,25,26)/t17-,18+/m1/s1
InChIKeyGNOCACOJUDAECK-MSOLQXFVSA-N
MW429.57 g/mol
LogP2.85
Rot. Bonds8

About ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate

ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate (PubChem CID 95103327) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
PubChem CID95103327
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Nameethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)CC[C@H]2CCCN(c3cc(NC4CC4)ncn3)C2)C1
InChIInChI=1S/C23H35N5O3/c1-2-31-23(30)18-6-4-12-28(15-18)22(29)10-7-17-5-3-11-27(14-17)21-13-20(24-16-25-21)26-19-8-9-19/h13,16-19H,2-12,14-15H2,1H3,(H,24,25,26)/t17-,18+/m1/s1
InChIKeyGNOCACOJUDAECK-MSOLQXFVSA-N
XLogP2.85
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (3S)-1-[3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate
CID 95103325
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 95103320
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 95103142
ethyl 4-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoylamino]piperidine-1-carboxylate
CID 95103267
3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
CID 95103177
1-(4-cyclohexylpiperazin-1-yl)-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propan-1-one
CID 53174511
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 53174516
3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 53174467
3-[(3S)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]-N-propan-2-ylpropanamide
CID 129369239
cis-ethyl (1R,3S)-3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 154755479
3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]-1-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 99761495
tert-butyl 4-[3-[(3R)-1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperazine-1-carboxylate
CID 95103020

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate (CID 95103327) is ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)CC[C@H]2CCCN(c3cc(NC4CC4)ncn3)C2)C1.
What is the InChIKey of ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate?
The InChIKey is GNOCACOJUDAECK-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H35N5O3/c1-2-31-23(30)18-6-4-12-28(15-18)22(29)10-7-17-5-3-11-27(14-17)21-13-20(24-16-25-21)26-19-8-9-19/h13,16-19H,2-12,14-15H2,1H3,(H,24,25,26)/t17-,18+/m1/s1.
What are the key properties of ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate?
ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate has a molecular weight of 429.57 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[3-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 95103327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).