3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide

C27H44N5O3PS — CID 134572397

IUPAC3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
SMILESCCCC[C@@H](CCSC)Nc1nc(N)nc(C)c1Cc1cc(C(=O)NCCCP(C)(C)=O)ccc1OC
InChIInChI=1S/C27H44N5O3PS/c1-7-8-10-22(13-16-37-6)31-25-23(19(2)30-27(28)32-25)18-21-17-20(11-12-24(21)35-3)26(33)29-14-9-15-36(4,5)34/h11-12,17,22H,7-10,13-16,18H2,1-6H3,(H,29,33)(H3,28,30,31,32)/t22-/m0/s1
InChIKeyFNDANBHTAKISQS-QFIPXVFZSA-N
MW549.72 g/mol
LogP5.43
Rot. Bonds16

About 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide

3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide (PubChem CID 134572397) has the molecular formula C27H44N5O3PS and a molecular weight of 549.72 g/mol. Its IUPAC name is 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
PubChem CID134572397
Molecular FormulaC27H44N5O3PS
Molecular Weight549.72 g/mol
Exact Mass549.29
IUPAC Name3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
SMILESCCCC[C@@H](CCSC)Nc1nc(N)nc(C)c1Cc1cc(C(=O)NCCCP(C)(C)=O)ccc1OC
InChIInChI=1S/C27H44N5O3PS/c1-7-8-10-22(13-16-37-6)31-25-23(19(2)30-27(28)32-25)18-21-17-20(11-12-24(21)35-3)26(33)29-14-9-15-36(4,5)34/h11-12,17,22H,7-10,13-16,18H2,1-6H3,(H,29,33)(H3,28,30,31,32)/t22-/m0/s1
InChIKeyFNDANBHTAKISQS-QFIPXVFZSA-N
XLogP5.43
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide 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

(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid
CID 134562883
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 134562801
3-[[2-amino-4-methyl-6-[[1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-3-yl]amino]pyrimidin-5-yl]methyl]-4-methoxybenzoic acid
CID 134562771
2-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]ethanesulfonic acid
CID 134562768
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
6-ethyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 153287628
4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 146182627
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902
2-[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-4-yl]ethyl formate
CID 134572323
6-ethyl-5-[(2-methoxy-5-methylphenyl)methyl]-4-N-[(3S)-1-methylsulfonylheptan-3-yl]pyrimidine-2,4-diamine
CID 153287626
4-N-[(2S)-1-butoxypentan-2-yl]-5-[[2-methoxy-4-[3-(methylamino)propoxy]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 67718276
3-[4-[[2-amino-4-[[(3S)-1-butoxyhexan-3-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenoxy]propan-1-ol
CID 67614917

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide?
The IUPAC name of 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide (CID 134572397) is 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide.
What is the SMILES notation for 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide?
The canonical SMILES for 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide is CCCC[C@@H](CCSC)Nc1nc(N)nc(C)c1Cc1cc(C(=O)NCCCP(C)(C)=O)ccc1OC.
What is the InChIKey of 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide?
The InChIKey is FNDANBHTAKISQS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H44N5O3PS/c1-7-8-10-22(13-16-37-6)31-25-23(19(2)30-27(28)32-25)18-21-17-20(11-12-24(21)35-3)26(33)29-14-9-15-36(4,5)34/h11-12,17,22H,7-10,13-16,18H2,1-6H3,(H,29,33)(H3,28,30,31,32)/t22-/m0/s1.
What are the key properties of 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide?
3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide has a molecular weight of 549.72 g/mol, XLogP of 5.43, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide is sourced from PubChem (CID 134572397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).