N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide

C26H41N5O — CID 163017334

IUPACN-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide
SMILESCNc1ncnc(N)c1N(C=O)CC=C(C)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]12
InChIInChI=1S/C26H41N5O/c1-18(12-15-31(17-32)22-23(27)29-16-30-24(22)28-6)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H3,27,28,29,30)/t20-,21-,25+,26-/m0/s1
InChIKeySGKIRYPVJGUSPZ-MSNAGZIKSA-N
MW439.65 g/mol
LogP5.59
Rot. Bonds8

About N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide

N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide (PubChem CID 163017334) has the molecular formula C26H41N5O and a molecular weight of 439.65 g/mol. Its IUPAC name is N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide.

Molecular Properties

Compound NameN-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide
PubChem CID163017334
Molecular FormulaC26H41N5O
Molecular Weight439.65 g/mol
Exact Mass439.33
IUPAC NameN-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide
SMILESCNc1ncnc(N)c1N(C=O)CC=C(C)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]12
InChIInChI=1S/C26H41N5O/c1-18(12-15-31(17-32)22-23(27)29-16-30-24(22)28-6)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H3,27,28,29,30)/t20-,21-,25+,26-/m0/s1
InChIKeySGKIRYPVJGUSPZ-MSNAGZIKSA-N
XLogP5.59
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.65
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide with MolForge

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Related Compounds

N-[3,7-dimethyl-9-(1,2,6-trimethylcyclohex-2-en-1-yl)nona-2,6-dienyl]-N-[4-(methylamino)-6-(propan-2-ylamino)pyrimidin-5-yl]formamide
CID 78141539
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
N-[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-methoxy-9-methylpurin-6-amine
CID 10939343
(E)-5-[(1R,2S,4aS,8aS)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 38357780
(3S,3aR,6S,6aS)-6-[(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-3,6,6a-trihydroxy-3,3a-dihydro-2H-furo[3,2-b]furan-5-one
CID 163102320
4-O-[[(1R,2R,4aR,8aR)-1-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]methyl] 1-O-methyl butanedioate
CID 162846505
(Z)-5-[(1S,2R,4aR,8aR)-2-(hydroxymethyl)-1,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enal
CID 162980217
(2S)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxybutanal
CID 162939506
7-[6-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-4-methylhex-3-enyl]-9-methyl-1,2,3,4,5,6,7,8-octahydropurin-7-ium-6-amine
CID 162855646
7-[6-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-4-methylhex-3-enyl]-9-methyl-2,3,4,5,6,8-hexahydro-1H-purin-6-amine
CID 162855645
[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enyl] icosanoate
CID 162900343
1,4a,5-trimethyl-1-(3-oxobutyl)-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
CID 162975926

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide?
The IUPAC name of N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide (CID 163017334) is N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide.
What is the SMILES notation for N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide?
The canonical SMILES for N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide is CNc1ncnc(N)c1N(C=O)CC=C(C)CC[C@]1(C)[C@@H](C)CC[C@@]2(C)C(C)=CCC[C@@H]12.
What is the InChIKey of N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide?
The InChIKey is SGKIRYPVJGUSPZ-MSNAGZIKSA-N. The full InChI is InChI=1S/C26H41N5O/c1-18(12-15-31(17-32)22-23(27)29-16-30-24(22)28-6)10-13-25(4)20(3)11-14-26(5)19(2)8-7-9-21(25)26/h8,12,16-17,20-21H,7,9-11,13-15H2,1-6H3,(H3,27,28,29,30)/t20-,21-,25+,26-/m0/s1.
What are the key properties of N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide?
N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide has a molecular weight of 439.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-N-[4-amino-6-(methylamino)pyrimidin-5-yl]formamide is sourced from PubChem (CID 163017334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).