[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone

C18H25N7O — CID 171359471

IUPAC[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESCN1CCC(c2ncc(C(=O)N3CC[C@H](Nc4ncccn4)C3)[nH]2)CC1
InChIInChI=1S/C18H25N7O/c1-24-8-3-13(4-9-24)16-21-11-15(23-16)17(26)25-10-5-14(12-25)22-18-19-6-2-7-20-18/h2,6-7,11,13-14H,3-5,8-10,12H2,1H3,(H,21,23)(H,19,20,22)/t14-/m0/s1
InChIKeySJHIXLXKRKUMOQ-AWEZNQCLSA-N
MW355.45 g/mol
LogP1.34
Rot. Bonds4

About [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone

[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone (PubChem CID 171359471) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone
PubChem CID171359471
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone
SMILESCN1CCC(c2ncc(C(=O)N3CC[C@H](Nc4ncccn4)C3)[nH]2)CC1
InChIInChI=1S/C18H25N7O/c1-24-8-3-13(4-9-24)16-21-11-15(23-16)17(26)25-10-5-14(12-25)22-18-19-6-2-7-20-18/h2,6-7,11,13-14H,3-5,8-10,12H2,1H3,(H,21,23)(H,19,20,22)/t14-/m0/s1
InChIKeySJHIXLXKRKUMOQ-AWEZNQCLSA-N
XLogP1.34
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone (CID 171359471) is [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone is CN1CCC(c2ncc(C(=O)N3CC[C@H](Nc4ncccn4)C3)[nH]2)CC1.
What is the InChIKey of [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone?
The InChIKey is SJHIXLXKRKUMOQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N7O/c1-24-8-3-13(4-9-24)16-21-11-15(23-16)17(26)25-10-5-14(12-25)22-18-19-6-2-7-20-18/h2,6-7,11,13-14H,3-5,8-10,12H2,1H3,(H,21,23)(H,19,20,22)/t14-/m0/s1.
What are the key properties of [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone?
[2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone has a molecular weight of 355.45 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpiperidin-4-yl)-1H-imidazol-5-yl]-[(3S)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 171359471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).