N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide

C24H30N6O3 — CID 135306962

IUPACN-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N[C@H]2C[C@@]3(n4cnc5c(N(C)C)ncnc54)C[C@H]3[C@@H]2CO)cc1
InChIInChI=1S/C24H30N6O3/c1-29(2)22-21-23(26-13-25-22)30(14-27-21)24-10-18(24)17(12-31)19(11-24)28-20(32)9-6-15-4-7-16(33-3)8-5-15/h4-5,7-8,13-14,17-19,31H,6,9-12H2,1-3H3,(H,28,32)/t17-,18-,19-,24-/m0/s1
InChIKeyHFTCRRCQIUUVFD-LYXWCMDISA-N
MW450.54 g/mol
LogP1.75
Rot. Bonds8

About N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide

N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 135306962) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide
PubChem CID135306962
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC NameN-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)N[C@H]2C[C@@]3(n4cnc5c(N(C)C)ncnc54)C[C@H]3[C@@H]2CO)cc1
InChIInChI=1S/C24H30N6O3/c1-29(2)22-21-23(26-13-25-22)30(14-27-21)24-10-18(24)17(12-31)19(11-24)28-20(32)9-6-15-4-7-16(33-3)8-5-15/h4-5,7-8,13-14,17-19,31H,6,9-12H2,1-3H3,(H,28,32)/t17-,18-,19-,24-/m0/s1
InChIKeyHFTCRRCQIUUVFD-LYXWCMDISA-N
XLogP1.75
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide (CID 135306962) is N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)N[C@H]2C[C@@]3(n4cnc5c(N(C)C)ncnc54)C[C@H]3[C@@H]2CO)cc1.
What is the InChIKey of N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is HFTCRRCQIUUVFD-LYXWCMDISA-N. The full InChI is InChI=1S/C24H30N6O3/c1-29(2)22-21-23(26-13-25-22)30(14-27-21)24-10-18(24)17(12-31)19(11-24)28-20(32)9-6-15-4-7-16(33-3)8-5-15/h4-5,7-8,13-14,17-19,31H,6,9-12H2,1-3H3,(H,28,32)/t17-,18-,19-,24-/m0/s1.
What are the key properties of N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide?
N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 450.54 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S,4S,5S)-1-[6-(dimethylamino)purin-9-yl]-4-(hydroxymethyl)-3-bicyclo[3.1.0]hexanyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 135306962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).