[4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C27H41N5O3 — CID 175904112

IUPAC[4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCCC(CCC)Nc1cc(N)nc(Cc2ccc(C(=O)N3CCN(CCO)CC3)cc2OC)c1
InChIInChI=1S/C27H41N5O3/c1-4-6-22(7-5-2)29-24-18-23(30-26(28)19-24)16-20-8-9-21(17-25(20)35-3)27(34)32-12-10-31(11-13-32)14-15-33/h8-9,17-19,22,33H,4-7,10-16H2,1-3H3,(H3,28,29,30)
InChIKeyMHYQDWDKVSZNPO-UHFFFAOYSA-N
MW483.66 g/mol
LogP3.39
Rot. Bonds12

About [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

[4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 175904112) has the molecular formula C27H41N5O3 and a molecular weight of 483.66 g/mol. Its IUPAC name is [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID175904112
Molecular FormulaC27H41N5O3
Molecular Weight483.66 g/mol
Exact Mass483.32
IUPAC Name[4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCCC(CCC)Nc1cc(N)nc(Cc2ccc(C(=O)N3CCN(CCO)CC3)cc2OC)c1
InChIInChI=1S/C27H41N5O3/c1-4-6-22(7-5-2)29-24-18-23(30-26(28)19-24)16-20-8-9-21(17-25(20)35-3)27(34)32-12-10-31(11-13-32)14-15-33/h8-9,17-19,22,33H,4-7,10-16H2,1-3H3,(H3,28,29,30)
InChIKeyMHYQDWDKVSZNPO-UHFFFAOYSA-N
XLogP3.39
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[6-amino-4-(butylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-piperazin-1-ylmethanone
CID 175904145
(4-amino-3-methoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 90104243
(3,4-dimethoxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 21209978
2-amino-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]-4-[[(2S)-pentan-2-yl]amino]pyrimido[4,5-d]pyridazin-5-one
CID 169192967
(3-amino-4-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789157
2-amino-4-(butylamino)-6-[[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methoxyphenyl]methyl]pyrido[4,3-d]pyrimidin-5-one
CID 170186371
[3-[4-(aminomethyl)-2-fluorophenoxy]-4-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 154920973
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[[5-amino-7-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methanone
CID 166686492
(3,4-dimethoxyphenyl)-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 110412036
4-[[2-amino-4-(1-hydroxyheptan-3-ylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxybenzoic acid
CID 66821116
[4-(2-hydroxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 43390847

Frequently Asked Questions

What is the IUPAC name of [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 175904112) is [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CCCC(CCC)Nc1cc(N)nc(Cc2ccc(C(=O)N3CCN(CCO)CC3)cc2OC)c1.
What is the InChIKey of [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is MHYQDWDKVSZNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O3/c1-4-6-22(7-5-2)29-24-18-23(30-26(28)19-24)16-20-8-9-21(17-25(20)35-3)27(34)32-12-10-31(11-13-32)14-15-33/h8-9,17-19,22,33H,4-7,10-16H2,1-3H3,(H3,28,29,30).
What are the key properties of [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
[4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 483.66 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-amino-4-(heptan-4-ylamino)-2-pyridinyl]methyl]-3-methoxyphenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 175904112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).