1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine

C26H35BrN6O — CID 174242624

IUPAC1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccnc([C@H]2C[C@@H]2c2cc(NCC(C)(C)O)c3ccc(Br)cc3n2)n1
InChIInChI=1S/C21H23BrN4O.C5H12N2/c1-12-6-7-23-20(25-12)16-9-15(16)19-10-17(24-11-21(2,3)27)14-5-4-13(22)8-18(14)26-19;1-7-4-2-6-3-5-7/h4-8,10,15-16,27H,9,11H2,1-3H3,(H,24,26);6H,2-5H2,1H3/t15-,16-;/m0./s1
InChIKeyAGKMALSQWQIBNC-MOGJOVFKSA-N
MW527.51 g/mol
LogP4.07
Rot. Bonds5

About 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine

1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine (PubChem CID 174242624) has the molecular formula C26H35BrN6O and a molecular weight of 527.51 g/mol. Its IUPAC name is 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine.

Molecular Properties

Compound Name1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine
PubChem CID174242624
Molecular FormulaC26H35BrN6O
Molecular Weight527.51 g/mol
Exact Mass526.21
IUPAC Name1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine
SMILESCN1CCNCC1.Cc1ccnc([C@H]2C[C@@H]2c2cc(NCC(C)(C)O)c3ccc(Br)cc3n2)n1
InChIInChI=1S/C21H23BrN4O.C5H12N2/c1-12-6-7-23-20(25-12)16-9-15(16)19-10-17(24-11-21(2,3)27)14-5-4-13(22)8-18(14)26-19;1-7-4-2-6-3-5-7/h4-8,10,15-16,27H,9,11H2,1-3H3,(H,24,26);6H,2-5H2,1H3/t15-,16-;/m0./s1
InChIKeyAGKMALSQWQIBNC-MOGJOVFKSA-N
XLogP4.07
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.51
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine?
The IUPAC name of 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine (CID 174242624) is 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine.
What is the SMILES notation for 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine?
The canonical SMILES for 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine is CN1CCNCC1.Cc1ccnc([C@H]2C[C@@H]2c2cc(NCC(C)(C)O)c3ccc(Br)cc3n2)n1.
What is the InChIKey of 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine?
The InChIKey is AGKMALSQWQIBNC-MOGJOVFKSA-N. The full InChI is InChI=1S/C21H23BrN4O.C5H12N2/c1-12-6-7-23-20(25-12)16-9-15(16)19-10-17(24-11-21(2,3)27)14-5-4-13(22)8-18(14)26-19;1-7-4-2-6-3-5-7/h4-8,10,15-16,27H,9,11H2,1-3H3,(H,24,26);6H,2-5H2,1H3/t15-,16-;/m0./s1.
What are the key properties of 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine?
1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine has a molecular weight of 527.51 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-bromo-2-[(1S,2S)-2-(4-methylpyrimidin-2-yl)cyclopropyl]quinolin-4-yl]amino]-2-methylpropan-2-ol;1-methylpiperazine is sourced from PubChem (CID 174242624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).