methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen

C30H49N5O4 — CID 145225852

IUPACmethanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen
SMILESCO.Cc1ccc(C2CCC[C@H](CNc3ncnc(C(=O)N4CCC(NC5CCOCC5)CC4)c3C)O2)cc1.[H][H].[H][H]
InChIInChI=1S/C29H41N5O3.CH4O.2H2/c1-20-6-8-22(9-7-20)26-5-3-4-25(37-26)18-30-28-21(2)27(31-19-32-28)29(35)34-14-10-23(11-15-34)33-24-12-16-36-17-13-24;1-2;;/h6-9,19,23-26,33H,3-5,10-18H2,1-2H3,(H,30,31,32);2H,1H3;2*1H/t25-,26?;;;/m1.../s1
InChIKeyAXVLFFIOUIGWPO-OYSGOZGCSA-N
MW543.75 g/mol
LogP4.29
Rot. Bonds7

About methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen

methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen (PubChem CID 145225852) has the molecular formula C30H49N5O4 and a molecular weight of 543.75 g/mol. Its IUPAC name is methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Namemethanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen
PubChem CID145225852
Molecular FormulaC30H49N5O4
Molecular Weight543.75 g/mol
Exact Mass543.38
IUPAC Namemethanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen
SMILESCO.Cc1ccc(C2CCC[C@H](CNc3ncnc(C(=O)N4CCC(NC5CCOCC5)CC4)c3C)O2)cc1.[H][H].[H][H]
InChIInChI=1S/C29H41N5O3.CH4O.2H2/c1-20-6-8-22(9-7-20)26-5-3-4-25(37-26)18-30-28-21(2)27(31-19-32-28)29(35)34-14-10-23(11-15-34)33-24-12-16-36-17-13-24;1-2;;/h6-9,19,23-26,33H,3-5,10-18H2,1-2H3,(H,30,31,32);2H,1H3;2*1H/t25-,26?;;;/m1.../s1
InChIKeyAXVLFFIOUIGWPO-OYSGOZGCSA-N
XLogP4.29
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.75
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen?
The IUPAC name of methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen (CID 145225852) is methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen.
What is the SMILES notation for methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen?
The canonical SMILES for methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen is CO.Cc1ccc(C2CCC[C@H](CNc3ncnc(C(=O)N4CCC(NC5CCOCC5)CC4)c3C)O2)cc1.[H][H].[H][H].
What is the InChIKey of methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen?
The InChIKey is AXVLFFIOUIGWPO-OYSGOZGCSA-N. The full InChI is InChI=1S/C29H41N5O3.CH4O.2H2/c1-20-6-8-22(9-7-20)26-5-3-4-25(37-26)18-30-28-21(2)27(31-19-32-28)29(35)34-14-10-23(11-15-34)33-24-12-16-36-17-13-24;1-2;;/h6-9,19,23-26,33H,3-5,10-18H2,1-2H3,(H,30,31,32);2H,1H3;2*1H/t25-,26?;;;/m1.../s1.
What are the key properties of methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen?
methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen has a molecular weight of 543.75 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;[5-methyl-6-[[(2R)-6-(4-methylphenyl)oxan-2-yl]methylamino]pyrimidin-4-yl]-[4-(oxan-4-ylamino)piperidin-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 145225852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).