bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride

C48H60Cl8N14O9 — CID 44595897

About bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride

bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride (PubChem CID 44595897) has the molecular formula C48H60Cl8N14O9 and a molecular weight of 1260.72 g/mol. Its IUPAC name is bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride.

Molecular Properties

• Compound Name: bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride
• PubChem CID: 44595897
• Molecular Formula: C48H60Cl8N14O9
• Molecular Weight: 1260.72 g/mol
• Exact Mass: 1256.22
• IUPAC Name: bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride
• SMILES: CN1Cc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C2(CC2)C1.CN1Cc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C2(CC2)C1.Cl.Cl.Cl.Cl.O.O.O.O.O.O.O
• InChI: InChI=1S/2C24H21Cl2N7O.4ClH.7H2O/c2*1-32-11-13-9-14(5-6-16(13)24(12-32)7-8-24)29-22-28-10-15-20(27)33(23(34)31-21(15)30-22)19-17(25)3-2-4-18(19)26;;;;;;;;;;;/h2*2-6,9-10H,7-8,11-12,27H2,1H3,(H,29,30,31,34);4*1H;7*1H2
• InChIKey: UBGDOSFNXNWJSB-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 424.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.72
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride?

The IUPAC name of bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride (CID 44595897) is bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride.

What is the SMILES notation for bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride?

The canonical SMILES for bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride is CN1Cc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C2(CC2)C1.CN1Cc2cc(Nc3ncc4c(N)n(-c5c(Cl)cccc5Cl)c(=O)nc4n3)ccc2C2(CC2)C1.Cl.Cl.Cl.Cl.O.O.O.O.O.O.O.

What is the InChIKey of bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride?

The InChIKey is UBGDOSFNXNWJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21Cl2N7O.4ClH.7H2O/c2*1-32-11-13-9-14(5-6-16(13)24(12-32)7-8-24)29-22-28-10-15-20(27)33(23(34)31-21(15)30-22)19-17(25)3-2-4-18(19)26;;;;;;;;;;;/h2*2-6,9-10H,7-8,11-12,27H2,1H3,(H,29,30,31,34);4*1H;7*1H2.

What are the key properties of bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride?

bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride has a molecular weight of 1260.72 g/mol, XLogP of 4.48, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-amino-3-(2,6-dichlorophenyl)-7-[(2-methylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimido[4,5-d]pyrimidin-2-one);heptahydrate;tetrahydrochloride is sourced from PubChem (CID 44595897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).