N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine

C27H28N8 — CID 154634825

IUPACN',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C27H28N8/c1-34(2)16-15-29-24-6-4-21-18-35(19-22(21)17-24)27-31-14-10-25(33-27)26-30-13-9-23(32-26)5-3-20-7-11-28-12-8-20/h3-14,17,29H,15-16,18-19H2,1-2H3/b5-3+
InChIKeyNHVNRCWKBIEYJP-HWKANZROSA-N
MW464.58 g/mol
LogP3.99
Rot. Bonds8

About N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine

N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine (PubChem CID 154634825) has the molecular formula C27H28N8 and a molecular weight of 464.58 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine
PubChem CID154634825
Molecular FormulaC27H28N8
Molecular Weight464.58 g/mol
Exact Mass464.24
IUPAC NameN',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine
SMILESCN(C)CCNc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
InChIInChI=1S/C27H28N8/c1-34(2)16-15-29-24-6-4-21-18-35(19-22(21)17-24)27-31-14-10-25(33-27)26-30-13-9-23(32-26)5-3-20-7-11-28-12-8-20/h3-14,17,29H,15-16,18-19H2,1-2H3/b5-3+
InChIKeyNHVNRCWKBIEYJP-HWKANZROSA-N
XLogP3.99
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine (CID 154634825) is N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine is CN(C)CCNc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.
What is the InChIKey of N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine?
The InChIKey is NHVNRCWKBIEYJP-HWKANZROSA-N. The full InChI is InChI=1S/C27H28N8/c1-34(2)16-15-29-24-6-4-21-18-35(19-22(21)17-24)27-31-14-10-25(33-27)26-30-13-9-23(32-26)5-3-20-7-11-28-12-8-20/h3-14,17,29H,15-16,18-19H2,1-2H3/b5-3+.
What are the key properties of N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine?
N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine has a molecular weight of 464.58 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl]ethane-1,2-diamine is sourced from PubChem (CID 154634825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).