6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

C19H23BrN8 — CID 171446278

IUPAC6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCc1c(-c2ccc(Br)c([C@H]3CN(c4cc(N)nc(N)n4)CCN3)c2)cnn1C
InChIInChI=1S/C19H23BrN8/c1-11-14(9-24-27(11)2)12-3-4-15(20)13(7-12)16-10-28(6-5-23-16)18-8-17(21)25-19(22)26-18/h3-4,7-9,16,23H,5-6,10H2,1-2H3,(H4,21,22,25,26)/t16-/m1/s1
InChIKeyORBUQMPDADASLR-MRXNPFEDSA-N
MW443.35 g/mol
LogP2.26
Rot. Bonds3

About 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine

6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (PubChem CID 171446278) has the molecular formula C19H23BrN8 and a molecular weight of 443.35 g/mol. Its IUPAC name is 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
PubChem CID171446278
Molecular FormulaC19H23BrN8
Molecular Weight443.35 g/mol
Exact Mass442.12
IUPAC Name6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine
SMILESCc1c(-c2ccc(Br)c([C@H]3CN(c4cc(N)nc(N)n4)CCN3)c2)cnn1C
InChIInChI=1S/C19H23BrN8/c1-11-14(9-24-27(11)2)12-3-4-15(20)13(7-12)16-10-28(6-5-23-16)18-8-17(21)25-19(22)26-18/h3-4,7-9,16,23H,5-6,10H2,1-2H3,(H4,21,22,25,26)/t16-/m1/s1
InChIKeyORBUQMPDADASLR-MRXNPFEDSA-N
XLogP2.26
TPSA110.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.35
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3R)-3-(2-bromophenyl)piperazin-1-yl]-2-propan-2-ylpyrimidin-4-amine
CID 171446272
4-[3-(2-bromophenyl)piperazin-1-yl]-6-propan-2-ylpyrimidin-2-amine
CID 171445988
6-piperazin-1-ylpyrimidine-2,4-diamine
CID 21363888
4-(3-imidazo[1,2-a]pyridin-3-ylpiperazin-1-yl)-6-propan-2-ylpyrimidin-2-amine
CID 171445959
4-propan-2-yl-6-[3-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]pyrimidin-2-amine
CID 171446245
4-propan-2-yl-6-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperazin-1-yl]pyrimidin-2-amine
CID 171446126
6-(3-methoxypyrrolidin-1-yl)pyrimidine-2,4-diamine
CID 103541717
4-(3-bromo-4-cyclopropylphenyl)-1-methylpyrazol-5-amine
CID 117471763
4-[(2S)-2-(2-bromophenyl)morpholin-4-yl]-6-methylpyrimidin-2-amine
CID 95273837
4-(4-methylphenyl)-6-piperazin-1-ylpyrimidin-2-amine
CID 141328072
4-(cyclopropylmethyl)-6-[(3S)-3-methylpiperazin-1-yl]pyrimidin-2-amine
CID 42623653
4-(3-fluoro-4-methylphenyl)-1,5-dimethylpyrazole
CID 121385904

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine (CID 171446278) is 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is Cc1c(-c2ccc(Br)c([C@H]3CN(c4cc(N)nc(N)n4)CCN3)c2)cnn1C.
What is the InChIKey of 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
The InChIKey is ORBUQMPDADASLR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23BrN8/c1-11-14(9-24-27(11)2)12-3-4-15(20)13(7-12)16-10-28(6-5-23-16)18-8-17(21)25-19(22)26-18/h3-4,7-9,16,23H,5-6,10H2,1-2H3,(H4,21,22,25,26)/t16-/m1/s1.
What are the key properties of 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine?
6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine has a molecular weight of 443.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[2-bromo-5-(1,5-dimethylpyrazol-4-yl)phenyl]piperazin-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 171446278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).