2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone

C25H36N6O4 — CID 129454102

IUPAC2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCN(C)c1cc(N2CCC[C@](O)(CNCc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1
InChIInChI=1S/C25H36N6O4/c1-29(2)22-14-23(28-19-27-22)31-9-3-8-25(33,18-31)17-26-15-20-4-6-21(7-5-20)35-16-24(32)30-10-12-34-13-11-30/h4-7,14,19,26,33H,3,8-13,15-18H2,1-2H3/t25-/m0/s1
InChIKeyCTZVOYCQBHQYQR-VWLOTQADSA-N
MW484.60 g/mol
LogP0.90
Rot. Bonds9

About 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone

2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 129454102) has the molecular formula C25H36N6O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID129454102
Molecular FormulaC25H36N6O4
Molecular Weight484.60 g/mol
Exact Mass484.28
IUPAC Name2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESCN(C)c1cc(N2CCC[C@](O)(CNCc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1
InChIInChI=1S/C25H36N6O4/c1-29(2)22-14-23(28-19-27-22)31-9-3-8-25(33,18-31)17-26-15-20-4-6-21(7-5-20)35-16-24(32)30-10-12-34-13-11-30/h4-7,14,19,26,33H,3,8-13,15-18H2,1-2H3/t25-/m0/s1
InChIKeyCTZVOYCQBHQYQR-VWLOTQADSA-N
XLogP0.90
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone with MolForge

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Related Compounds

1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[4-(3-hydroxypropoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132778278
1-[6-(dimethylamino)pyrimidin-4-yl]-3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]pyrrolidin-3-ol
CID 132780514
(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
CID 129456919
2-[4-(ethylaminomethyl)phenoxy]-1-morpholin-4-ylethanone
CID 43276966
2-[4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 77093029
3-[[[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]methylamino]methyl]-1-[6-(dimethylamino)pyrimidin-4-yl]pyrrolidin-3-ol
CID 132779318
2-[4-[[[(3R)-3-hydroxy-1-pyridin-2-ylpyrrolidin-3-yl]methyl-methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129457900
(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129459701
N-(cyclopropylmethyl)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-methylpiperidine-3-carboxamide
CID 110111092
(3S)-N-(cyclopropylmethyl)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-methylpiperidine-3-carboxamide
CID 124989326
(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-methyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 124990602
3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
CID 132780517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone (CID 129454102) is 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone is CN(C)c1cc(N2CCC[C@](O)(CNCc3ccc(OCC(=O)N4CCOCC4)cc3)C2)ncn1.
What is the InChIKey of 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is CTZVOYCQBHQYQR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H36N6O4/c1-29(2)22-14-23(28-19-27-22)31-9-3-8-25(33,18-31)17-26-15-20-4-6-21(7-5-20)35-16-24(32)30-10-12-34-13-11-30/h4-7,14,19,26,33H,3,8-13,15-18H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone?
2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 484.60 g/mol, XLogP of 0.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 129454102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).