methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

C20H25N5O2 — CID 71714933

IUPACmethyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN3CCCCC3)c12
InChIInChI=1S/C20H25N5O2/c1-27-20(26)14-6-7-15-16(12-14)24-19-17(15)18(22-13-23-19)21-8-5-11-25-9-3-2-4-10-25/h6-7,12-13H,2-5,8-11H2,1H3,(H2,21,22,23,24)
InChIKeySIBCJMZHJZDUNK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.19
Rot. Bonds6

About methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate

methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (PubChem CID 71714933) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
PubChem CID71714933
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Namemethyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN3CCCCC3)c12
InChIInChI=1S/C20H25N5O2/c1-27-20(26)14-6-7-15-16(12-14)24-19-17(15)18(22-13-23-19)21-8-5-11-25-9-3-2-4-10-25/h6-7,12-13H,2-5,8-11H2,1H3,(H2,21,22,23,24)
InChIKeySIBCJMZHJZDUNK-UHFFFAOYSA-N
XLogP3.19
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(5-acrylamido-2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 118705186
methyl 3-[[9-(4,6-dimethylpyrimidin-2-yl)-1-oxo-2,9-diazaspiro[5.5]undecan-2-yl]methyl]-1H-indole-5-carboxylate
CID 56970421
ethyl 4-[4-methyl-3-(prop-2-enoylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599594
Jak3-IN-6
CID 89629876
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
Methyl 4-amino-1-(2-aminoethyl)-2-butylimidazo[4,5-c]quinoline-7-carboxylate
CID 130276131
3-{[7-(pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino}benzoic acid
CID 23646643
methyl 3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189152
prop-2-ynyl 3-[[4-[(dimethylamino)methyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189162
methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate
CID 122189173
methyl 3-[[4-[(dimethylamino)methyl]-1-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189174

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The IUPAC name of methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate (CID 71714933) is methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate.
What is the SMILES notation for methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The canonical SMILES for methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is COC(=O)c1ccc2c(c1)[nH]c1ncnc(NCCCN3CCCCC3)c12.
What is the InChIKey of methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
The InChIKey is SIBCJMZHJZDUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-27-20(26)14-6-7-15-16(12-14)24-19-17(15)18(22-13-23-19)21-8-5-11-25-9-3-2-4-10-25/h6-7,12-13H,2-5,8-11H2,1H3,(H2,21,22,23,24).
What are the key properties of methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate?
methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate is sourced from PubChem (CID 71714933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).