4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide

C54H84N6O4 — CID 176883459

IUPAC4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide
SMILESCCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(C(=O)NCCNCC(=O)CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc1OC
InChIInChI=1S/C54H84N6O4/c1-11-18-48(38-61)59-52-50(45(9)58-54(55)60-52)35-46-30-31-47(36-51(46)64-10)53(63)57-34-33-56-37-49(62)32-29-44(8)28-17-27-43(7)26-16-24-41(5)21-13-12-20-40(4)23-15-25-42(6)22-14-19-39(2)3/h19-21,25-26,28,30-31,36,48,56,61H,11-18,22-24,27,29,32-35,37-38H2,1-10H3,(H,57,63)(H3,55,58,59,60)/b40-20+,41-21+,42-25+,43-26+,44-28+
InChIKeyNQWUBNJUXOBPFD-VNKMRVQHSA-N
MW881.30 g/mol
LogP11.81
Rot. Bonds32

About 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide

4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide (PubChem CID 176883459) has the molecular formula C54H84N6O4 and a molecular weight of 881.30 g/mol. Its IUPAC name is 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide
PubChem CID176883459
Molecular FormulaC54H84N6O4
Molecular Weight881.30 g/mol
Exact Mass880.66
IUPAC Name4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide
SMILESCCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(C(=O)NCCNCC(=O)CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc1OC
InChIInChI=1S/C54H84N6O4/c1-11-18-48(38-61)59-52-50(45(9)58-54(55)60-52)35-46-30-31-47(36-51(46)64-10)53(63)57-34-33-56-37-49(62)32-29-44(8)28-17-27-43(7)26-16-24-41(5)21-13-12-20-40(4)23-15-25-42(6)22-14-19-39(2)3/h19-21,25-26,28,30-31,36,48,56,61H,11-18,22-24,27,29,32-35,37-38H2,1-10H3,(H,57,63)(H3,55,58,59,60)/b40-20+,41-21+,42-25+,43-26+,44-28+
InChIKeyNQWUBNJUXOBPFD-VNKMRVQHSA-N
XLogP11.81
TPSA151.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.30
LogP ≤ 511.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide with MolForge

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Related Compounds

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
1-[4-[[2-amino-4-[[(2S)-1-hydroxypentan-2-yl]amino]-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]-4-methylpiperazin-2-one
CID 67702618
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
methyl 2-[4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]phenyl]acetate
CID 74821185
(3S)-3-[[2-amino-5-[[2-methoxy-5-(3-phosphonopropylcarbamoyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptanoic acid
CID 134562883
3-[[2-amino-4-methyl-6-[[(3S)-1-methylsulfanylheptan-3-yl]amino]pyrimidin-5-yl]methyl]-N-(3-dimethylphosphorylpropyl)-4-methoxybenzamide
CID 134572397
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
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
2-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]ethanesulfonic acid
CID 134562768

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide?
The IUPAC name of 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide (CID 176883459) is 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide.
What is the SMILES notation for 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide?
The canonical SMILES for 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide is CCCC(CO)Nc1nc(N)nc(C)c1Cc1ccc(C(=O)NCCNCC(=O)CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)cc1OC.
What is the InChIKey of 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide?
The InChIKey is NQWUBNJUXOBPFD-VNKMRVQHSA-N. The full InChI is InChI=1S/C54H84N6O4/c1-11-18-48(38-61)59-52-50(45(9)58-54(55)60-52)35-46-30-31-47(36-51(46)64-10)53(63)57-34-33-56-37-49(62)32-29-44(8)28-17-27-43(7)26-16-24-41(5)21-13-12-20-40(4)23-15-25-42(6)22-14-19-39(2)3/h19-21,25-26,28,30-31,36,48,56,61H,11-18,22-24,27,29,32-35,37-38H2,1-10H3,(H,57,63)(H3,55,58,59,60)/b40-20+,41-21+,42-25+,43-26+,44-28+.
What are the key properties of 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide?
4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide has a molecular weight of 881.30 g/mol, XLogP of 11.81, 32 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-4-(1-hydroxypentan-2-ylamino)-6-methylpyrimidin-5-yl]methyl]-N-[2-[[(5E,9E,13E,17E,21E)-5,9,13,18,22,26-hexamethyl-2-oxoheptacosa-5,9,13,17,21,25-hexaenyl]amino]ethyl]-3-methoxybenzamide is sourced from PubChem (CID 176883459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).