2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid

C24H35N5O5 — CID 141379271

IUPAC2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CCC(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C24H35N5O5/c1-4-5-18(10-11-30)28-23-19(15(2)27-24(25)29-23)13-17-8-6-16(12-20(17)34-3)7-9-21(31)26-14-22(32)33/h6,8,12,18,30H,4-5,7,9-11,13-14H2,1-3H3,(H,26,31)(H,32,33)(H3,25,27,28,29)/t18-/m0/s1
InChIKeyGBPZCVBJEKWMHU-SFHVURJKSA-N
MW473.57 g/mol
LogP2.06
Rot. Bonds14

About 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid

2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid (PubChem CID 141379271) has the molecular formula C24H35N5O5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
PubChem CID141379271
Molecular FormulaC24H35N5O5
Molecular Weight473.57 g/mol
Exact Mass473.26
IUPAC Name2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid
SMILESCCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CCC(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C24H35N5O5/c1-4-5-18(10-11-30)28-23-19(15(2)27-24(25)29-23)13-17-8-6-16(12-20(17)34-3)7-9-21(31)26-14-22(32)33/h6,8,12,18,30H,4-5,7,9-11,13-14H2,1-3H3,(H,26,31)(H,32,33)(H3,25,27,28,29)/t18-/m0/s1
InChIKeyGBPZCVBJEKWMHU-SFHVURJKSA-N
XLogP2.06
TPSA159.69 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 72548788
methyl 2-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613157
2-[[2-amino-5-[[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]methyl]-6-methylpyrimidin-4-yl]amino]pentan-1-ol
CID 77323731
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
2-[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-fluorophenyl]acetic acid
CID 68955266
ethyl 3-[[4-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl-(2,2-difluoroethyl)amino]propanoate
CID 138577907
3-[4-[[2-amino-4-(3-hydroxypropylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoic acid
CID 134572646
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[3-(dimethylamino)propyl]phenol
CID 77324621
3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
CID 67614917
2-[[2-amino-4-(1-hydroxyhexan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-5-[(dimethylamino)methyl]phenol
CID 77323058
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902
methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
CID 74821185

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid?
The IUPAC name of 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid (CID 141379271) is 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid.
What is the SMILES notation for 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid?
The canonical SMILES for 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid is CCC[C@@H](CCO)Nc1nc(N)nc(C)c1Cc1ccc(CCC(=O)NCC(=O)O)cc1OC.
What is the InChIKey of 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid?
The InChIKey is GBPZCVBJEKWMHU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35N5O5/c1-4-5-18(10-11-30)28-23-19(15(2)27-24(25)29-23)13-17-8-6-16(12-20(17)34-3)7-9-21(31)26-14-22(32)33/h6,8,12,18,30H,4-5,7,9-11,13-14H2,1-3H3,(H,26,31)(H,32,33)(H3,25,27,28,29)/t18-/m0/s1.
What are the key properties of 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid?
2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid has a molecular weight of 473.57 g/mol, XLogP of 2.06, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]propanoylamino]acetic acid is sourced from PubChem (CID 141379271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).