(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

C14H12BrClN6O2 — CID 170310728

IUPAC(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(Cl)nc3cc(Br)cnc23)CCN1C(=O)O
InChIInChI=1S/C14H12BrClN6O2/c15-8-5-10-11(18-6-8)12(20-13(16)19-10)21-3-4-22(14(23)24)9(7-21)1-2-17/h5-6,9H,1,3-4,7H2,(H,23,24)/t9-/m0/s1
InChIKeyMSXCKOGKRYIKFB-VIFPVBQESA-N
MW411.65 g/mol
LogP2.52
Rot. Bonds2

About (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 170310728) has the molecular formula C14H12BrClN6O2 and a molecular weight of 411.65 g/mol. Its IUPAC name is (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID170310728
Molecular FormulaC14H12BrClN6O2
Molecular Weight411.65 g/mol
Exact Mass409.99
IUPAC Name(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CC[C@H]1CN(c2nc(Cl)nc3cc(Br)cnc23)CCN1C(=O)O
InChIInChI=1S/C14H12BrClN6O2/c15-8-5-10-11(18-6-8)12(20-13(16)19-10)21-3-4-22(14(23)24)9(7-21)1-2-17/h5-6,9H,1,3-4,7H2,(H,23,24)/t9-/m0/s1
InChIKeyMSXCKOGKRYIKFB-VIFPVBQESA-N
XLogP2.52
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.65
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310651
4-(4-bromophenyl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175486224
(2S)-4-(2-chloro-8-oxo-6,7-dihydro-5H-quinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155321707
4-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310547
4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310677
2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
tert-butyl 4-(7-bromo-2-chloro-8-cyclopropyloxy-6-methoxyquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate
CID 175454053
2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155210973
4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310606
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155210991
4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211132
4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211336

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 170310728) is (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is N#CC[C@H]1CN(c2nc(Cl)nc3cc(Br)cnc23)CCN1C(=O)O.
What is the InChIKey of (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is MSXCKOGKRYIKFB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H12BrClN6O2/c15-8-5-10-11(18-6-8)12(20-13(16)19-10)21-3-4-22(14(23)24)9(7-21)1-2-17/h5-6,9H,1,3-4,7H2,(H,23,24)/t9-/m0/s1.
What are the key properties of (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 411.65 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(7-bromo-2-chloropyrido[3,2-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170310728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).