5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide

C16H19BClN5O — CID 87092140

IUPAC5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide
SMILESCB1CCN(c2ccc(Nc3nc(Cl)cnc3C(N)=O)cc2)CC1
InChIInChI=1S/C16H19BClN5O/c1-17-6-8-23(9-7-17)12-4-2-11(3-5-12)21-16-14(15(19)24)20-10-13(18)22-16/h2-5,10H,6-9H2,1H3,(H2,19,24)(H,21,22)
InChIKeyXXKUWWRVAVVMBI-UHFFFAOYSA-N
MW343.63 g/mol
LogP2.92
Rot. Bonds4

About 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide

5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide (PubChem CID 87092140) has the molecular formula C16H19BClN5O and a molecular weight of 343.63 g/mol. Its IUPAC name is 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide
PubChem CID87092140
Molecular FormulaC16H19BClN5O
Molecular Weight343.63 g/mol
Exact Mass343.14
IUPAC Name5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide
SMILESCB1CCN(c2ccc(Nc3nc(Cl)cnc3C(N)=O)cc2)CC1
InChIInChI=1S/C16H19BClN5O/c1-17-6-8-23(9-7-17)12-4-2-11(3-5-12)21-16-14(15(19)24)20-10-13(18)22-16/h2-5,10H,6-9H2,1H3,(H2,19,24)(H,21,22)
InChIKeyXXKUWWRVAVVMBI-UHFFFAOYSA-N
XLogP2.92
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.63
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(dimethylamino)-3-(4-piperazin-1-ylanilino)pyrazine-2-carboxamide
CID 167334977
5-chloro-3-[4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpyrazine-2-carboxamide
CID 88569768
5-(3-cyanophenyl)-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 175321041
3-chloro-4-cyclopropylbenzamide;3-[4-(4-methylpiperazin-1-yl)anilino]-5-piperidin-1-ylpyrazine-2-carboxamide
CID 145201115
3-(4-piperidin-1-ylanilino)quinoxaline-2-carboxamide
CID 11772395
2-chloro-5-fluoro-6-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 57489643
5-[3-[dimethylcarbamoyl(methyl)amino]piperidin-1-yl]-3-[4-(1,1-dioxo-1,4-thiazinan-4-yl)anilino]pyrazine-2-carboxamide
CID 118115403
5-bromo-3-[4-(4-methylpiperazin-1-yl)anilino]pyridine-2-carboxamide
CID 70497264
5-[(3R)-3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118114831
5-[3-[(4-tert-butylbenzoyl)amino]piperidin-1-yl]-3-[4-(4-methylpiperazin-1-yl)anilino]pyrazine-2-carboxamide
CID 118115154
tert-butyl 4-[4-[(3-carbamoyl-6-chloro-5-ethylpyrazin-2-yl)amino]phenyl]piperazine-1-carboxylate
CID 88569552
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide (CID 87092140) is 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide is CB1CCN(c2ccc(Nc3nc(Cl)cnc3C(N)=O)cc2)CC1.
What is the InChIKey of 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide?
The InChIKey is XXKUWWRVAVVMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BClN5O/c1-17-6-8-23(9-7-17)12-4-2-11(3-5-12)21-16-14(15(19)24)20-10-13(18)22-16/h2-5,10H,6-9H2,1H3,(H2,19,24)(H,21,22).
What are the key properties of 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide?
5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide has a molecular weight of 343.63 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-(4-methyl-1,4-azaborinan-1-yl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 87092140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).