N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide

C31H46N10O4 — CID 21058698

IUPACN,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide
SMILESCCOCc1nc2c(N)ncc(C)c2n1CCCCNC(=O)CC(=O)NCCCCn1c(COCC)nc2c(N)ncc(C)c21
InChIInChI=1S/C31H46N10O4/c1-5-44-18-22-38-26-28(20(3)16-36-30(26)32)40(22)13-9-7-11-34-24(42)15-25(43)35-12-8-10-14-41-23(19-45-6-2)39-27-29(41)21(4)17-37-31(27)33/h16-17H,5-15,18-19H2,1-4H3,(H2,32,36)(H2,33,37)(H,34,42)(H,35,43)
InChIKeyZDNNOCFEKDEBFC-UHFFFAOYSA-N
MW622.78 g/mol
LogP2.91
Rot. Bonds18

About N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide

N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide (PubChem CID 21058698) has the molecular formula C31H46N10O4 and a molecular weight of 622.78 g/mol. Its IUPAC name is N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide
PubChem CID21058698
Molecular FormulaC31H46N10O4
Molecular Weight622.78 g/mol
Exact Mass622.37
IUPAC NameN,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide
SMILESCCOCc1nc2c(N)ncc(C)c2n1CCCCNC(=O)CC(=O)NCCCCn1c(COCC)nc2c(N)ncc(C)c21
InChIInChI=1S/C31H46N10O4/c1-5-44-18-22-38-26-28(20(3)16-36-30(26)32)40(22)13-9-7-11-34-24(42)15-25(43)35-12-8-10-14-41-23(19-45-6-2)39-27-29(41)21(4)17-37-31(27)33/h16-17H,5-15,18-19H2,1-4H3,(H2,32,36)(H2,33,37)(H,34,42)(H,35,43)
InChIKeyZDNNOCFEKDEBFC-UHFFFAOYSA-N
XLogP2.91
TPSA190.12 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.78
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Vs-5584
CID 46912230
Bms-066
CID 24825710
2-amino-1-[(3S)-3-{4-(2-aminopyrimidin-5-yl)-2[(3S)-3-methylmorpholin-4-yl]-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118436034
1-[(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl]-2-methylpropan-1-one
CID 118436155
2-amino-1-{(3S)-3-[4-(2-aminopyrimidin-5-yl)-2-(morpholin-4-yl)-5,6-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylpyrrolidin-1-yl}-2-methylpropan-1-one
CID 118436351
2-methoxy-N-methyl-N-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]acetamide
CID 57393216
5-(9-isopropyl-2-morpholino-9H-purin-6-yl)pyrimidin-2-amine
CID 70224122
1-ethyl-3-[4-[5-methyl-4-[(3S)-3-methylmorpholin-4-yl]pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]urea
CID 72164184
1-[(3S)-3-[[9-methyl-8-(6-methyl-3-pyridinyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168626
(S)-1-(3-((9-methyl-8-(6-(trifluoromethyl)pyridin-3-yl)-9H-purin-6-yl)amino)pyrrolidin-1-yl)propan-1-one
CID 90168652
5-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxypentanamide
CID 118374505
6-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]-N-hydroxyhexanamide
CID 118374524

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide?
The IUPAC name of N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide (CID 21058698) is N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide.
What is the SMILES notation for N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide?
The canonical SMILES for N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide is CCOCc1nc2c(N)ncc(C)c2n1CCCCNC(=O)CC(=O)NCCCCn1c(COCC)nc2c(N)ncc(C)c21.
What is the InChIKey of N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide?
The InChIKey is ZDNNOCFEKDEBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N10O4/c1-5-44-18-22-38-26-28(20(3)16-36-30(26)32)40(22)13-9-7-11-34-24(42)15-25(43)35-12-8-10-14-41-23(19-45-6-2)39-27-29(41)21(4)17-37-31(27)33/h16-17H,5-15,18-19H2,1-4H3,(H2,32,36)(H2,33,37)(H,34,42)(H,35,43).
What are the key properties of N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide?
N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide has a molecular weight of 622.78 g/mol, XLogP of 2.91, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[4-amino-2-(ethoxymethyl)-7-methylimidazo[4,5-c]pyridin-1-yl]butyl]propanediamide is sourced from PubChem (CID 21058698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).