[5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone

C26H28N6O3 — CID 71233763

IUPAC[5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone
SMILESCCCCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCOCC5)cc4c3)n2)c1
InChIInChI=1S/C26H28N6O3/c1-2-3-12-35-20-6-8-27-23(17-20)22-7-9-28-26(31-22)29-19-4-5-21-18(15-19)16-24(30-21)25(33)32-10-13-34-14-11-32/h4-9,15-17,30H,2-3,10-14H2,1H3,(H,28,29,31)
InChIKeyNCUDJZHNOOAYNK-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.41
Rot. Bonds8

About [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone

[5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone (PubChem CID 71233763) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone
PubChem CID71233763
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name[5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone
SMILESCCCCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCOCC5)cc4c3)n2)c1
InChIInChI=1S/C26H28N6O3/c1-2-3-12-35-20-6-8-27-23(17-20)22-7-9-28-26(31-22)29-19-4-5-21-18(15-19)16-24(30-21)25(33)32-10-13-34-14-11-32/h4-9,15-17,30H,2-3,10-14H2,1H3,(H,28,29,31)
InChIKeyNCUDJZHNOOAYNK-UHFFFAOYSA-N
XLogP4.41
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone with MolForge

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Related Compounds

[5-[[4-[4-(3-hydroxy-2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235779
[5-[[4-[4-(2-ethyl-3-hydroxyhexoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233675
[5-[[4-[4-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71233659
[5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone;1-[1-[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indole-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one;[5-[[4-[4-(3-methylcyclopentyl)oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone
CID 160973320
[5-[[4-[4-[(2R)-3-methoxybutan-2-yl]oxy-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71235860
(4-methylpiperazin-1-yl)-[5-[[4-(4-methyl-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
CID 71233837
[4-(oxan-4-ylmethyl)piperidin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 123649106
[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233665
[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233752
[5-[[4-[4-(iodomethyl)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 89395487
[4-(1-ethylpiperidin-4-yl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233669
[5-[[4-(4-cyclobutyloxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;[5-[[4-[4-(cyclopropylmethoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylprop-2-enoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone;(4-methylpiperazin-1-yl)-[5-[[4-[4-(2-methylpropoxy)-2-pyridinyl]pyrimidin-2-yl]amino]-1H-indol-2-yl]methanone
CID 157167893

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone (CID 71233763) is [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone is CCCCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CCOCC5)cc4c3)n2)c1.
What is the InChIKey of [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone?
The InChIKey is NCUDJZHNOOAYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-2-3-12-35-20-6-8-27-23(17-20)22-7-9-28-26(31-22)29-19-4-5-21-18(15-19)16-24(30-21)25(33)32-10-13-34-14-11-32/h4-9,15-17,30H,2-3,10-14H2,1H3,(H,28,29,31).
What are the key properties of [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone?
[5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone has a molecular weight of 472.55 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(4-butoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1H-indol-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 71233763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).