N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine

C28H34N4O3S — CID 66907020

IUPACN-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine
SMILESC=CCOCc1cc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)cs1
InChIInChI=1S/C28H34N4O3S/c1-3-14-33-19-22-17-24(7-8-27(22)35-16-13-32-11-5-6-12-32)30-28-29-10-9-26(31-28)23-18-25(36-21-23)20-34-15-4-2/h3-4,7-10,17-18,21H,1-2,5-6,11-16,19-20H2,(H,29,30,31)
InChIKeyMJCXCOXVTFWSDN-UHFFFAOYSA-N
MW506.67 g/mol
LogP5.83
Rot. Bonds15

About N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine

N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine (PubChem CID 66907020) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine
PubChem CID66907020
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine
SMILESC=CCOCc1cc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)cs1
InChIInChI=1S/C28H34N4O3S/c1-3-14-33-19-22-17-24(7-8-27(22)35-16-13-32-11-5-6-12-32)30-28-29-10-9-26(31-28)23-18-25(36-21-23)20-34-15-4-2/h3-4,7-10,17-18,21H,1-2,5-6,11-16,19-20H2,(H,29,30,31)
InChIKeyMJCXCOXVTFWSDN-UHFFFAOYSA-N
XLogP5.83
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine (CID 66907020) is N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine is C=CCOCc1cc(-c2ccnc(Nc3ccc(OCCN4CCCC4)c(COCC=C)c3)n2)cs1.
What is the InChIKey of N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine?
The InChIKey is MJCXCOXVTFWSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c1-3-14-33-19-22-17-24(7-8-27(22)35-16-13-32-11-5-6-12-32)30-28-29-10-9-26(31-28)23-18-25(36-21-23)20-34-15-4-2/h3-4,7-10,17-18,21H,1-2,5-6,11-16,19-20H2,(H,29,30,31).
What are the key properties of N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine?
N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine has a molecular weight of 506.67 g/mol, XLogP of 5.83, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(prop-2-enoxymethyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-[5-(prop-2-enoxymethyl)thiophen-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 66907020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).