2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol

C24H38N6O2 — CID 67612550

IUPAC2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCN(C)CC2)cc1O
InChIInChI=1S/C24H38N6O2/c1-4-5-20(8-13-31)27-23-21(17(2)26-24(25)28-23)15-19-7-6-18(14-22(19)32)16-30-11-9-29(3)10-12-30/h6-7,14,20,31-32H,4-5,8-13,15-16H2,1-3H3,(H3,25,26,27,28)/t20-/m0/s1
InChIKeyWTRWTHPPWZVAAF-FQEVSTJZSA-N
MW442.61 g/mol
LogP2.37
Rot. Bonds10

About 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol

2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol (PubChem CID 67612550) has the molecular formula C24H38N6O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol
PubChem CID67612550
Molecular FormulaC24H38N6O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Name2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCN(C)CC2)cc1O
InChIInChI=1S/C24H38N6O2/c1-4-5-20(8-13-31)27-23-21(17(2)26-24(25)28-23)15-19-7-6-18(14-22(19)32)16-30-11-9-29(3)10-12-30/h6-7,14,20,31-32H,4-5,8-13,15-16H2,1-3H3,(H3,25,26,27,28)/t20-/m0/s1
InChIKeyWTRWTHPPWZVAAF-FQEVSTJZSA-N
XLogP2.37
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol (CID 67612550) is 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol is CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CN2CCN(C)CC2)cc1O.
What is the InChIKey of 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is WTRWTHPPWZVAAF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H38N6O2/c1-4-5-20(8-13-31)27-23-21(17(2)26-24(25)28-23)15-19-7-6-18(14-22(19)32)16-30-11-9-29(3)10-12-30/h6-7,14,20,31-32H,4-5,8-13,15-16H2,1-3H3,(H3,25,26,27,28)/t20-/m0/s1.
What are the key properties of 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol?
2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 442.61 g/mol, XLogP of 2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-5-[(4-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 67612550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).