[4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone

C22H31N5O2 — CID 175904145

IUPAC[4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone
SMILESCCCCNc1cc(N)nc(Cc2ccc(C(=O)N3CCNCC3)cc2OC)c1
InChIInChI=1S/C22H31N5O2/c1-3-4-7-25-18-14-19(26-21(23)15-18)12-16-5-6-17(13-20(16)29-2)22(28)27-10-8-24-9-11-27/h5-6,13-15,24H,3-4,7-12H2,1-2H3,(H3,23,25,26)
InChIKeyPBFVQKRBOPFOHC-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.52
Rot. Bonds8

About [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone

[4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone (PubChem CID 175904145) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone
PubChem CID175904145
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name[4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone
SMILESCCCCNc1cc(N)nc(Cc2ccc(C(=O)N3CCNCC3)cc2OC)c1
InChIInChI=1S/C22H31N5O2/c1-3-4-7-25-18-14-19(26-21(23)15-18)12-16-5-6-17(13-20(16)29-2)22(28)27-10-8-24-9-11-27/h5-6,13-15,24H,3-4,7-12H2,1-2H3,(H3,23,25,26)
InChIKeyPBFVQKRBOPFOHC-UHFFFAOYSA-N
XLogP2.52
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 175904112
(3-ethoxy-4-methoxyphenyl)-piperazin-1-ylmethanone
CID 39260978
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
(3-chloro-4-ethylphenyl)-piperazin-1-ylmethanone
CID 82554254
2-amino-4-(butylamino)-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186371
1,4-diazepan-1-yl-(4-ethoxy-3-methoxyphenyl)methanone
CID 119415903
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
N-butyl-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 18163310
[4-[[5-chloro-4-(propylamino)-7H-cyclopenta[d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 148890116
2-[[4-(4,4-difluoropiperidine-1-carbonyl)-2-methoxyphenyl]methyl]-4-(ethylamino)-7H-cyclopenta[b]pyridine-5-carbonitrile
CID 161347675
(3,5-dimethoxy-4-methylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403756
(4-amino-3-fluorophenyl)-piperazin-1-ylmethanone;tert-butyl formate
CID 158797916

Frequently Asked Questions

What is the IUPAC name of [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone (CID 175904145) is [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone is CCCCNc1cc(N)nc(Cc2ccc(C(=O)N3CCNCC3)cc2OC)c1.
What is the InChIKey of [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone?
The InChIKey is PBFVQKRBOPFOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-3-4-7-25-18-14-19(26-21(23)15-18)12-16-5-6-17(13-20(16)29-2)22(28)27-10-8-24-9-11-27/h5-6,13-15,24H,3-4,7-12H2,1-2H3,(H3,23,25,26).
What are the key properties of [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone?
[4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone has a molecular weight of 397.52 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 175904145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).