4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine

C53H76ClN13O2 — CID 158253343

About 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine

4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine (PubChem CID 158253343) has the molecular formula C53H76ClN13O2 and a molecular weight of 962.73 g/mol. Its IUPAC name is 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine.

Molecular Properties

• Compound Name: 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine
• PubChem CID: 158253343
• Molecular Formula: C53H76ClN13O2
• Molecular Weight: 962.73 g/mol
• Exact Mass: 961.59
• IUPAC Name: 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine
• SMILES: CC[C@H](C)Nc1ncc2c(C3CCCCC3)cc(C3CCC(O)CC3)n2n1.CC[C@H](C)Nc1ncc2c(C3CCN(c4nccc(C)n4)CC3)cc(C3CCC(O)CC3)n2n1.Cc1ccnc(Cl)n1
• InChI: InChI=1S/C26H37N7O.C22H34N4O.C5H5ClN2/c1-4-17(2)29-25-28-16-24-22(15-23(33(24)31-25)20-5-7-21(34)8-6-20)19-10-13-32(14-11-19)26-27-12-9-18(3)30-26;1-3-15(2)24-22-23-14-21-19(16-7-5-4-6-8-16)13-20(26(21)25-22)17-9-11-18(27)12-10-17;1-4-2-3-7-5(6)8-4/h9,12,15-17,19-21,34H,4-8,10-11,13-14H2,1-3H3,(H,29,31);13-18,27H,3-12H2,1-2H3,(H,24,25);2-3H,1H3/t17-,20?,21?;15-,17?,18?;/m00./s1
• InChIKey: GGZBRSQKLJENAY-QXLJUMIASA-N
• XLogP: 10.88
• TPSA: 179.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.73
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine?

The IUPAC name of 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine (CID 158253343) is 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine.

What is the SMILES notation for 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine?

The canonical SMILES for 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine is CC[C@H](C)Nc1ncc2c(C3CCCCC3)cc(C3CCC(O)CC3)n2n1.CC[C@H](C)Nc1ncc2c(C3CCN(c4nccc(C)n4)CC3)cc(C3CCC(O)CC3)n2n1.Cc1ccnc(Cl)n1.

What is the InChIKey of 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine?

The InChIKey is GGZBRSQKLJENAY-QXLJUMIASA-N. The full InChI is InChI=1S/C26H37N7O.C22H34N4O.C5H5ClN2/c1-4-17(2)29-25-28-16-24-22(15-23(33(24)31-25)20-5-7-21(34)8-6-20)19-10-13-32(14-11-19)26-27-12-9-18(3)30-26;1-3-15(2)24-22-23-14-21-19(16-7-5-4-6-8-16)13-20(26(21)25-22)17-9-11-18(27)12-10-17;1-4-2-3-7-5(6)8-4/h9,12,15-17,19-21,34H,4-8,10-11,13-14H2,1-3H3,(H,29,31);13-18,27H,3-12H2,1-2H3,(H,24,25);2-3H,1H3/t17-,20?,21?;15-,17?,18?;/m00./s1.

What are the key properties of 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine?

4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine has a molecular weight of 962.73 g/mol, XLogP of 10.88, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(2S)-butan-2-yl]amino]-5-cyclohexylpyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-butan-2-yl]amino]-5-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;2-chloro-4-methylpyrimidine is sourced from PubChem (CID 158253343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).