N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide

C17H27N5O — CID 95196955

IUPACN-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
SMILESNc1ncc(CN2CC[C@@H](CNC(=O)C3CCCCC3)C2)cn1
InChIInChI=1S/C17H27N5O/c18-17-20-9-14(10-21-17)12-22-7-6-13(11-22)8-19-16(23)15-4-2-1-3-5-15/h9-10,13,15H,1-8,11-12H2,(H,19,23)(H2,18,20,21)/t13-/m0/s1
InChIKeyKFHZIMMIVAZXMI-ZDUSSCGKSA-N
MW317.44 g/mol
LogP1.58
Rot. Bonds5

About N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide

N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide (PubChem CID 95196955) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
PubChem CID95196955
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC NameN-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
SMILESNc1ncc(CN2CC[C@@H](CNC(=O)C3CCCCC3)C2)cn1
InChIInChI=1S/C17H27N5O/c18-17-20-9-14(10-21-17)12-22-7-6-13(11-22)8-19-16(23)15-4-2-1-3-5-15/h9-10,13,15H,1-8,11-12H2,(H,19,23)(H2,18,20,21)/t13-/m0/s1
InChIKeyKFHZIMMIVAZXMI-ZDUSSCGKSA-N
XLogP1.58
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95230761
1-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-(4-fluorophenyl)urea
CID 95205026
N-[[1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 56749033
N-[[1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 56715514
N-[[(3R)-1-[(1-ethylimidazol-2-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95211408
N-[[(3R)-1-[(3-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95211193
N-[[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45243187
N-[[(3S)-1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 95208543
1-[[(3R)-1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 95231138
1-[[1-[(2-ethylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]-3-propan-2-ylurea
CID 56760339
N-[(1-benzylpyrrolidin-3-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 56703727
N-[[(3S)-1-[(3-cyanophenyl)methyl]piperidin-3-yl]methyl]cyclohexanecarboxamide
CID 95230202

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide (CID 95196955) is N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide is Nc1ncc(CN2CC[C@@H](CNC(=O)C3CCCCC3)C2)cn1.
What is the InChIKey of N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide?
The InChIKey is KFHZIMMIVAZXMI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N5O/c18-17-20-9-14(10-21-17)12-22-7-6-13(11-22)8-19-16(23)15-4-2-1-3-5-15/h9-10,13,15H,1-8,11-12H2,(H,19,23)(H2,18,20,21)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide?
N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide has a molecular weight of 317.44 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(2-aminopyrimidin-5-yl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 95196955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).