4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide

C30H35N7O3 — CID 53257951

IUPAC4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2cc(-c3ccnc(NCCc4ccc(OC)c(OC)c4)n3)cc3ccc(OC)cc23)CC1
InChIInChI=1S/C30H35N7O3/c1-38-23-6-5-21-17-22(18-26(24(21)19-23)36-12-14-37(15-13-36)29(31)32)25-9-11-34-30(35-25)33-10-8-20-4-7-27(39-2)28(16-20)40-3/h4-7,9,11,16-19H,8,10,12-15H2,1-3H3,(H3,31,32)(H,33,34,35)
InChIKeyAUBADLSXCPUVTH-UHFFFAOYSA-N
MW541.66 g/mol
LogP3.99
Rot. Bonds9

About 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide

4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide (PubChem CID 53257951) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide
PubChem CID53257951
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCN(c2cc(-c3ccnc(NCCc4ccc(OC)c(OC)c4)n3)cc3ccc(OC)cc23)CC1
InChIInChI=1S/C30H35N7O3/c1-38-23-6-5-21-17-22(18-26(24(21)19-23)36-12-14-37(15-13-36)29(31)32)25-9-11-34-30(35-25)33-10-8-20-4-7-27(39-2)28(16-20)40-3/h4-7,9,11,16-19H,8,10,12-15H2,1-3H3,(H3,31,32)(H,33,34,35)
InChIKeyAUBADLSXCPUVTH-UHFFFAOYSA-N
XLogP3.99
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
CID 67307196
[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid
CID 67493714
2-[2-(3,4-dimethoxyphenyl)ethyl]-4-(6-methoxy-4-piperidin-1-ylnaphthalen-2-yl)pyrimidine
CID 58336464
N-[(4-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
CID 67308057
4-[3-[2-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]morpholine
CID 58336495
N-[(3-methoxyphenyl)methyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
CID 67305872
ethyl 4-[2-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carboxylate
CID 112895472
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 115978129
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103290
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895133
1-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946865
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)pyrimidin-2-amine
CID 56553337

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide?
The IUPAC name of 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide (CID 53257951) is 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide is [H]/N=C(\N)N1CCN(c2cc(-c3ccnc(NCCc4ccc(OC)c(OC)c4)n3)cc3ccc(OC)cc23)CC1.
What is the InChIKey of 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide?
The InChIKey is AUBADLSXCPUVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-38-23-6-5-21-17-22(18-26(24(21)19-23)36-12-14-37(15-13-36)29(31)32)25-9-11-34-30(35-25)33-10-8-20-4-7-27(39-2)28(16-20)40-3/h4-7,9,11,16-19H,8,10,12-15H2,1-3H3,(H3,31,32)(H,33,34,35).
What are the key properties of 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide?
4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide has a molecular weight of 541.66 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide is sourced from PubChem (CID 53257951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).