4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one

C24H34FN7O2 — CID 170445828

IUPAC4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one
SMILESCC[C@H](F)CNc1ncc(-c2ccc(N3CCN(C)C(=O)C3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H34FN7O2/c1-3-16(25)12-27-24-28-14-20(23(30-24)29-17-4-7-19(33)8-5-17)21-9-6-18(13-26-21)32-11-10-31(2)22(34)15-32/h6,9,13-14,16-17,19,33H,3-5,7-8,10-12,15H2,1-2H3,(H2,27,28,29,30)/t16-,17?,19?/m0/s1
InChIKeyUZJZHDYGXFYIII-MUYFXNHWSA-N
MW471.58 g/mol
LogP2.69
Rot. Bonds8

About 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one

4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one (PubChem CID 170445828) has the molecular formula C24H34FN7O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one
PubChem CID170445828
Molecular FormulaC24H34FN7O2
Molecular Weight471.58 g/mol
Exact Mass471.28
IUPAC Name4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one
SMILESCC[C@H](F)CNc1ncc(-c2ccc(N3CCN(C)C(=O)C3)cn2)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C24H34FN7O2/c1-3-16(25)12-27-24-28-14-20(23(30-24)29-17-4-7-19(33)8-5-17)21-9-6-18(13-26-21)32-11-10-31(2)22(34)15-32/h6,9,13-14,16-17,19,33H,3-5,7-8,10-12,15H2,1-2H3,(H2,27,28,29,30)/t16-,17?,19?/m0/s1
InChIKeyUZJZHDYGXFYIII-MUYFXNHWSA-N
XLogP2.69
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one (CID 170445828) is 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one is CC[C@H](F)CNc1ncc(-c2ccc(N3CCN(C)C(=O)C3)cn2)c(NC2CCC(O)CC2)n1.
What is the InChIKey of 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one?
The InChIKey is UZJZHDYGXFYIII-MUYFXNHWSA-N. The full InChI is InChI=1S/C24H34FN7O2/c1-3-16(25)12-27-24-28-14-20(23(30-24)29-17-4-7-19(33)8-5-17)21-9-6-18(13-26-21)32-11-10-31(2)22(34)15-32/h6,9,13-14,16-17,19,33H,3-5,7-8,10-12,15H2,1-2H3,(H2,27,28,29,30)/t16-,17?,19?/m0/s1.
What are the key properties of 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one?
4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one has a molecular weight of 471.58 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[[(2S)-2-fluorobutyl]amino]-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-3-pyridinyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 170445828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).