4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine

C26H31N7O — CID 177317725

IUPAC4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCNCC4)cnc3OC)c12
InChIInChI=1S/C26H31N7O/c1-3-4-11-29-24-23-22(31-26(27)32-24)20-7-5-6-8-21(20)33(23)16-19-14-18(15-30-25(19)34-2)17-9-12-28-13-10-17/h5-9,14-15,28H,3-4,10-13,16H2,1-2H3,(H3,27,29,31,32)
InChIKeyUAEVONNXBBVFCJ-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.21
Rot. Bonds8

About 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine

4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine (PubChem CID 177317725) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
PubChem CID177317725
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
SMILESCCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCNCC4)cnc3OC)c12
InChIInChI=1S/C26H31N7O/c1-3-4-11-29-24-23-22(31-26(27)32-24)20-7-5-6-8-21(20)33(23)16-19-14-18(15-30-25(19)34-2)17-9-12-28-13-10-17/h5-9,14-15,28H,3-4,10-13,16H2,1-2H3,(H3,27,29,31,32)
InChIKeyUAEVONNXBBVFCJ-UHFFFAOYSA-N
XLogP4.21
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine with MolForge

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Related Compounds

4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317420
5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol
CID 177317565
2-[5-[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 177317549
4-N-butyl-5-[[2-methoxy-5-[(2-methylanilino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine
CID 177317322
4-N-butyl-5-[[5-[(cyclopropylamino)methyl]-2-methoxyphenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317412
4-N-butyl-5-[[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indole-2,4-diamine;ethanol
CID 177317594
5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol
CID 177317568
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]acetamide;ethanol
CID 177317641
2-[[3-[[2-amino-4-(butylamino)pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]benzonitrile
CID 177317535
(2S)-2-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]-3-pyridinyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]pentan-1-ol
CID 177265613
4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane
CID 177317662
[3-[(2,4-diaminopyrimido[5,4-b]indol-5-yl)methyl]-4-methoxyphenyl]methanol;hexan-1-ol
CID 177317589

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine (CID 177317725) is 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine is CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CCNCC4)cnc3OC)c12.
What is the InChIKey of 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
The InChIKey is UAEVONNXBBVFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-3-4-11-29-24-23-22(31-26(27)32-24)20-7-5-6-8-21(20)33(23)16-19-14-18(15-30-25(19)34-2)17-9-12-28-13-10-17/h5-9,14-15,28H,3-4,10-13,16H2,1-2H3,(H3,27,29,31,32).
What are the key properties of 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine?
4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine has a molecular weight of 457.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[[2-methoxy-5-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]methyl]pyrimido[5,4-b]indole-2,4-diamine is sourced from PubChem (CID 177317725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).