N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide

C25H36N6O3 — CID 124976415

IUPACN-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide
SMILESCNc1cc(N2CCC[C@@](O)(CN(C)C(=O)COc3ccc(CN4CCCC4)cc3)C2)ncn1
InChIInChI=1S/C25H36N6O3/c1-26-22-14-23(28-19-27-22)31-13-5-10-25(33,18-31)17-29(2)24(32)16-34-21-8-6-20(7-9-21)15-30-11-3-4-12-30/h6-9,14,19,33H,3-5,10-13,15-18H2,1-2H3,(H,26,27,28)/t25-/m1/s1
InChIKeyLFIGXUICANNMBR-RUZDIDTESA-N
MW468.60 g/mol
LogP1.98
Rot. Bonds9

About N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide

N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide (PubChem CID 124976415) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide
PubChem CID124976415
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC NameN-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide
SMILESCNc1cc(N2CCC[C@@](O)(CN(C)C(=O)COc3ccc(CN4CCCC4)cc3)C2)ncn1
InChIInChI=1S/C25H36N6O3/c1-26-22-14-23(28-19-27-22)31-13-5-10-25(33,18-31)17-29(2)24(32)16-34-21-8-6-20(7-9-21)15-30-11-3-4-12-30/h6-9,14,19,33H,3-5,10-13,15-18H2,1-2H3,(H,26,27,28)/t25-/m1/s1
InChIKeyLFIGXUICANNMBR-RUZDIDTESA-N
XLogP1.98
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(3R)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
CID 124958791
N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 124989423
N-[[3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-4-(2-piperidin-1-ylethoxy)benzamide
CID 132779906
N-[[(3R)-3-hydroxy-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 124976909
6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-methylpyrimidin-4-amine
CID 138022474
(3R)-3-[[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
CID 129456919
N-[[3-hydroxy-1-(6-methylpyrimidin-4-yl)piperidin-3-yl]methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 110155359
N-[[(3R)-3-hydroxy-1-pyrazin-2-ylpiperidin-3-yl]methyl]-N-methyl-4-(pyrrolidin-1-ylmethyl)benzamide
CID 124983427
N-[[(3S)-1-benzyl-3-hydroxypyrrolidin-3-yl]methyl]-2-(4-ethoxyphenoxy)-N-methylacetamide
CID 99788008
3-[[[3-ethoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylamino]methyl]-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-ol
CID 132780517
2-[4-[[[(3S)-1-[6-(dimethylamino)pyrimidin-4-yl]-3-hydroxypiperidin-3-yl]methylamino]methyl]phenoxy]-1-morpholin-4-ylethanone
CID 129454102
2-(4-methoxyphenoxy)-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)acetamide
CID 90544868

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide?
The IUPAC name of N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide (CID 124976415) is N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide.
What is the SMILES notation for N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide?
The canonical SMILES for N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide is CNc1cc(N2CCC[C@@](O)(CN(C)C(=O)COc3ccc(CN4CCCC4)cc3)C2)ncn1.
What is the InChIKey of N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide?
The InChIKey is LFIGXUICANNMBR-RUZDIDTESA-N. The full InChI is InChI=1S/C25H36N6O3/c1-26-22-14-23(28-19-27-22)31-13-5-10-25(33,18-31)17-29(2)24(32)16-34-21-8-6-20(7-9-21)15-30-11-3-4-12-30/h6-9,14,19,33H,3-5,10-13,15-18H2,1-2H3,(H,26,27,28)/t25-/m1/s1.
What are the key properties of N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide?
N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide has a molecular weight of 468.60 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-3-hydroxy-1-[6-(methylamino)pyrimidin-4-yl]piperidin-3-yl]methyl]-N-methyl-2-[4-(pyrrolidin-1-ylmethyl)phenoxy]acetamide is sourced from PubChem (CID 124976415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).