3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol

C24H31N5O3 — CID 123446986

IUPAC3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol
SMILESCOc1ccccc1C(C)C(C)CNc1cc(-c2ccc(NCC(O)CO)nc2)ncn1
InChIInChI=1S/C24H31N5O3/c1-16(17(2)20-6-4-5-7-22(20)32-3)11-25-24-10-21(28-15-29-24)18-8-9-23(26-12-18)27-13-19(31)14-30/h4-10,12,15-17,19,30-31H,11,13-14H2,1-3H3,(H,26,27)(H,25,28,29)
InChIKeyNLVGXHHFOOPFRO-UHFFFAOYSA-N
MW437.54 g/mol
LogP3.16
Rot. Bonds11

About 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol

3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol (PubChem CID 123446986) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol
PubChem CID123446986
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol
SMILESCOc1ccccc1C(C)C(C)CNc1cc(-c2ccc(NCC(O)CO)nc2)ncn1
InChIInChI=1S/C24H31N5O3/c1-16(17(2)20-6-4-5-7-22(20)32-3)11-25-24-10-21(28-15-29-24)18-8-9-23(26-12-18)27-13-19(31)14-30/h4-10,12,15-17,19,30-31H,11,13-14H2,1-3H3,(H,26,27)(H,25,28,29)
InChIKeyNLVGXHHFOOPFRO-UHFFFAOYSA-N
XLogP3.16
TPSA112.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol with MolForge

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Related Compounds

2-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]acetonitrile
CID 123442941
1-[[[5-[6-[[(3R)-3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]methyl]cyclopropan-1-ol
CID 134289238
2-[[5-[6-[2-(2-methoxyphenyl)propylamino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,3-diol
CID 123881772
6-(2-fluoro-4-pyridinyl)-N-[3-(2-methoxyphenyl)-2-methylbutyl]pyrimidin-4-amine
CID 123594938
3-methoxy-N-methyl-4-[(2R)-3-methyl-4-[[6-[6-(1H-1,2,4-triazol-5-ylamino)-3-pyridinyl]pyrimidin-4-yl]amino]butan-2-yl]benzamide
CID 134288997
(2S)-2-[[4-[6-[[2-ethyl-3-(2-methoxyphenyl)butyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propan-1-ol
CID 134288956
N-[[(1S)-1-(2-methoxyphenyl)ethyl]sulfanylmethyl]-6-[6-(2H-tetrazol-5-ylamino)-3-pyridinyl]pyrimidin-4-amine
CID 155440050
3-fluoro-8-[4-[[6-(2-methoxypyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-N-methylquinoline-4-carboxamide
CID 123334667
N'-[5-[6-[[(2S)-2-(2-methoxyphenyl)propyl]amino]pyrimidin-4-yl]-3-pyridinyl]-N-methylethane-1,2-diamine
CID 121440702
6-(2-fluoro-4-pyridinyl)-N-[(2S)-2-(2-methoxyphenyl)propyl]pyrimidin-4-amine
CID 73213572
N-[2-(2-methoxyphenyl)propyl]-6-[6-[methyl-(1-methylpiperidin-4-yl)amino]-3-pyridinyl]pyrimidin-4-amine
CID 123421438
8-[(3S)-4-[[6-(6-cyano-5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-3-methylbutan-2-yl]-3-fluoro-N-methylquinoline-4-carboxamide
CID 144832050

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol?
The IUPAC name of 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol (CID 123446986) is 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol is COc1ccccc1C(C)C(C)CNc1cc(-c2ccc(NCC(O)CO)nc2)ncn1.
What is the InChIKey of 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol?
The InChIKey is NLVGXHHFOOPFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16(17(2)20-6-4-5-7-22(20)32-3)11-25-24-10-21(28-15-29-24)18-8-9-23(26-12-18)27-13-19(31)14-30/h4-10,12,15-17,19,30-31H,11,13-14H2,1-3H3,(H,26,27)(H,25,28,29).
What are the key properties of 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol?
3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol has a molecular weight of 437.54 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-[[3-(2-methoxyphenyl)-2-methylbutyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]propane-1,2-diol is sourced from PubChem (CID 123446986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).