2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid

C20H25N5O3 — CID 95882898

IUPAC2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(N3CCCO[C@@H](CN4CCCC4)C3)n2)c1
InChIInChI=1S/C20H25N5O3/c26-19(27)15-4-6-21-18(12-15)17-5-7-22-20(23-17)25-10-3-11-28-16(14-25)13-24-8-1-2-9-24/h4-7,12,16H,1-3,8-11,13-14H2,(H,26,27)/t16-/m0/s1
InChIKeyWJHFAUIRERRIBQ-INIZCTEOSA-N
MW383.45 g/mol
LogP1.93
Rot. Bonds5

About 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 95882898) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID95882898
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(N3CCCO[C@@H](CN4CCCC4)C3)n2)c1
InChIInChI=1S/C20H25N5O3/c26-19(27)15-4-6-21-18(12-15)17-5-7-22-20(23-17)25-10-3-11-28-16(14-25)13-24-8-1-2-9-24/h4-7,12,16H,1-3,8-11,13-14H2,(H,26,27)/t16-/m0/s1
InChIKeyWJHFAUIRERRIBQ-INIZCTEOSA-N
XLogP1.93
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[(2S)-2-(2-aminoethyl)morpholin-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95875869
(2S)-4-(5-ethylpyrimidin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 97206906
2-[2-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 95867019
(3-pyridin-2-yl-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125178364
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
2-[1-[3-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]cyclobutyl]triazol-4-yl]pyridine-4-carboxylic acid
CID 167767742
4-[[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]methyl]-2-pyrrolidin-1-ylpyrimidine
CID 51614940
(2R)-4-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 95211754
(2R)-2-(pyrazol-1-ylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4-oxazepane
CID 97197141
2-[2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]decan-2-yl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70713165
1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 99995760
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 95882898) is 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(N3CCCO[C@@H](CN4CCCC4)C3)n2)c1.
What is the InChIKey of 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is WJHFAUIRERRIBQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O3/c26-19(27)15-4-6-21-18(12-15)17-5-7-22-20(23-17)25-10-3-11-28-16(14-25)13-24-8-1-2-9-24/h4-7,12,16H,1-3,8-11,13-14H2,(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 383.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 95882898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).