N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide

C25H29ClN10O — CID 126747680

About N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide

N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide (PubChem CID 126747680) has the molecular formula C25H29ClN10O and a molecular weight of 521.03 g/mol. Its IUPAC name is N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide.

Molecular Properties

• Compound Name: N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide
• PubChem CID: 126747680
• Molecular Formula: C25H29ClN10O
• Molecular Weight: 521.03 g/mol
• Exact Mass: 520.22
• IUPAC Name: N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide
• SMILES: CN/N=C\N(N)C(C)(C)COc1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(Cl)c2)C3)nc1
• InChI: InChI=1S/C25H29ClN10O/c1-25(2,36(28)16-33-29-3)14-37-19-6-7-23(30-12-19)34-24-20-8-9-35(13-22(20)31-15-32-24)18-5-4-17(11-27)21(26)10-18/h4-7,10,12,15-16,29H,8-9,13-14,28H2,1-3H3,(H,30,31,32,34)/b33-16-
• InChIKey: JSVCQJSKMCDVNC-BJUCDSOZSA-N
• XLogP: 3.20
• TPSA: 140.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.03
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide?

The IUPAC name of N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide (CID 126747680) is N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide.

What is the SMILES notation for N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide?

The canonical SMILES for N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide is CN/N=C\N(N)C(C)(C)COc1ccc(Nc2ncnc3c2CCN(c2ccc(C#N)c(Cl)c2)C3)nc1.

What is the InChIKey of N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide?

The InChIKey is JSVCQJSKMCDVNC-BJUCDSOZSA-N. The full InChI is InChI=1S/C25H29ClN10O/c1-25(2,36(28)16-33-29-3)14-37-19-6-7-23(30-12-19)34-24-20-8-9-35(13-22(20)31-15-32-24)18-5-4-17(11-27)21(26)10-18/h4-7,10,12,15-16,29H,8-9,13-14,28H2,1-3H3,(H,30,31,32,34)/b33-16-.

What are the key properties of N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide?

N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide has a molecular weight of 521.03 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-amino-N-[1-[[6-[[7-(3-chloro-4-cyanophenyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-3-pyridinyl]oxy]-2-methylpropan-2-yl]-N'-(methylamino)methanimidamide is sourced from PubChem (CID 126747680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).