(2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

C23H31BrN6O3 — CID 69157915

IUPAC(2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(C(=O)N2CCC(Oc3ncc(Br)cn3)CC2)CC1
InChIInChI=1S/C23H31BrN6O3/c24-17-13-27-23(28-14-17)33-20-7-10-29(11-8-20)22(32)16-3-5-18(6-4-16)26-15-21(31)30-9-1-2-19(30)12-25/h13-14,16,18-20,26H,1-11,15H2/t16?,18?,19-/m0/s1
InChIKeyOBFFUXONXBPQRN-KVZIAJEVSA-N
MW519.44 g/mol
LogP2.27
Rot. Bonds6

About (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 69157915) has the molecular formula C23H31BrN6O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID69157915
Molecular FormulaC23H31BrN6O3
Molecular Weight519.44 g/mol
Exact Mass518.16
IUPAC Name(2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNC1CCC(C(=O)N2CCC(Oc3ncc(Br)cn3)CC2)CC1
InChIInChI=1S/C23H31BrN6O3/c24-17-13-27-23(28-14-17)33-20-7-10-29(11-8-20)22(32)16-3-5-18(6-4-16)26-15-21(31)30-9-1-2-19(30)12-25/h13-14,16,18-20,26H,1-11,15H2/t16?,18?,19-/m0/s1
InChIKeyOBFFUXONXBPQRN-KVZIAJEVSA-N
XLogP2.27
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

(2S)-1-[2-[[4-(4-pyrimidin-2-yloxypiperidine-1-carbonyl)cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69157346
4-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]piperazine-1-carboxamide
CID 10362981
1-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]pyrrolidine-3-carboxamide
CID 10090880
4-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]amino]pyrimidine-5-carbonitrile
CID 10132772
2-[[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexanecarbonyl]-methylamino]acetic acid
CID 20754679
(2S)-1-[2-[[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 70058517
(2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
CID 10094257
(2S)-1-[2-(spiro[3.5]nonan-7-ylamino)acetyl]pyrrolidine-2-carbonitrile
CID 69315297
4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N,N-di(propan-2-yl)piperidine-1-carboxamide
CID 70020534
trans-(1S,3S)-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-(2,4,5-trifluorophenyl)cyclopentane-1-carboxamide
CID 68829649
N-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]benzenesulfonamide;hydrochloride
CID 70120599
methyl (3aR,6aS)-5-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 24999330

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 69157915) is (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNC1CCC(C(=O)N2CCC(Oc3ncc(Br)cn3)CC2)CC1.
What is the InChIKey of (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is OBFFUXONXBPQRN-KVZIAJEVSA-N. The full InChI is InChI=1S/C23H31BrN6O3/c24-17-13-27-23(28-14-17)33-20-7-10-29(11-8-20)22(32)16-3-5-18(6-4-16)26-15-21(31)30-9-1-2-19(30)12-25/h13-14,16,18-20,26H,1-11,15H2/t16?,18?,19-/m0/s1.
What are the key properties of (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 519.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[4-[4-(5-bromopyrimidin-2-yl)oxypiperidine-1-carbonyl]cyclohexyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 69157915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).