3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide

C27H31N5O2 — CID 162526724

IUPAC3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide
SMILESC=CC(=O)Nc1cccc2ccc(-c3ccc(N)c(C(=O)NC4CCC(N(C)C)CC4)n3)cc12
InChIInChI=1S/C27H31N5O2/c1-4-25(33)30-24-7-5-6-17-8-9-18(16-21(17)24)23-15-14-22(28)26(31-23)27(34)29-19-10-12-20(13-11-19)32(2)3/h4-9,14-16,19-20H,1,10-13,28H2,2-3H3,(H,29,34)(H,30,33)
InChIKeyOHUCJFGDJXDVBG-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.21
Rot. Bonds6

About 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide

3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide (PubChem CID 162526724) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide
PubChem CID162526724
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide
SMILESC=CC(=O)Nc1cccc2ccc(-c3ccc(N)c(C(=O)NC4CCC(N(C)C)CC4)n3)cc12
InChIInChI=1S/C27H31N5O2/c1-4-25(33)30-24-7-5-6-17-8-9-18(16-21(17)24)23-15-14-22(28)26(31-23)27(34)29-19-10-12-20(13-11-19)32(2)3/h4-9,14-16,19-20H,1,10-13,28H2,2-3H3,(H,29,34)(H,30,33)
InChIKeyOHUCJFGDJXDVBG-UHFFFAOYSA-N
XLogP4.21
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide (CID 162526724) is 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide is C=CC(=O)Nc1cccc2ccc(-c3ccc(N)c(C(=O)NC4CCC(N(C)C)CC4)n3)cc12.
What is the InChIKey of 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide?
The InChIKey is OHUCJFGDJXDVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-4-25(33)30-24-7-5-6-17-8-9-18(16-21(17)24)23-15-14-22(28)26(31-23)27(34)29-19-10-12-20(13-11-19)32(2)3/h4-9,14-16,19-20H,1,10-13,28H2,2-3H3,(H,29,34)(H,30,33).
What are the key properties of 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide?
3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(dimethylamino)cyclohexyl]-6-[8-(prop-2-enoylamino)naphthalen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 162526724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).