6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

C28H27N7O — CID 45269570

IUPAC6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C(C)C)=NCC4)cc(Nc3ncccn3)c2c1
InChIInChI=1S/C28H27N7O/c1-16(2)25-23-15-21(7-6-17(23)8-11-31-25)34-27(36)20-12-18-4-5-19(26(29)30)13-22(18)24(14-20)35-28-32-9-3-10-33-28/h3-7,9-10,12-16H,8,11H2,1-2H3,(H3,29,30)(H,34,36)(H,32,33,35)
InChIKeyWMUGTGQHSJITAD-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.91
Rot. Bonds6

About 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide

6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide (PubChem CID 45269570) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
PubChem CID45269570
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C(C)C)=NCC4)cc(Nc3ncccn3)c2c1
InChIInChI=1S/C28H27N7O/c1-16(2)25-23-15-21(7-6-17(23)8-11-31-25)34-27(36)20-12-18-4-5-19(26(29)30)13-22(18)24(14-20)35-28-32-9-3-10-33-28/h3-7,9-10,12-16H,8,11H2,1-2H3,(H3,29,30)(H,34,36)(H,32,33,35)
InChIKeyWMUGTGQHSJITAD-UHFFFAOYSA-N
XLogP4.91
TPSA129.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide (CID 45269570) is 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)Nc3ccc4c(c3)C(C(C)C)=NCC4)cc(Nc3ncccn3)c2c1.
What is the InChIKey of 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide?
The InChIKey is WMUGTGQHSJITAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-16(2)25-23-15-21(7-6-17(23)8-11-31-25)34-27(36)20-12-18-4-5-19(26(29)30)13-22(18)24(14-20)35-28-32-9-3-10-33-28/h3-7,9-10,12-16H,8,11H2,1-2H3,(H3,29,30)(H,34,36)(H,32,33,35).
What are the key properties of 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide?
6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.91, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-N-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)-4-(pyrimidin-2-ylamino)naphthalene-2-carboxamide is sourced from PubChem (CID 45269570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).