1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one

C42H38Cl2N12O6S2 — CID 87236461

IUPAC1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12.Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5[nH]4)CC3=O)ccc12
InChIInChI=1S/2C21H19ClN6O3S/c22-15-3-2-14-8-19(26-17(14)9-15)32(30,31)28-6-5-27(20(29)11-28)10-13-1-4-16-18(7-13)24-12-25-21(16)23;22-15-2-4-17-14(8-15)9-19(26-17)32(30,31)28-6-5-27(20(29)11-28)10-13-1-3-16-18(7-13)24-12-25-21(16)23/h2*1-4,7-9,12,26H,5-6,10-11H2,(H2,23,24,25)
InChIKeyBQMSIWZKTIVDGW-UHFFFAOYSA-N
MW941.88 g/mol
LogP4.76
Rot. Bonds8

About 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one (PubChem CID 87236461) has the molecular formula C42H38Cl2N12O6S2 and a molecular weight of 941.88 g/mol. Its IUPAC name is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one
PubChem CID87236461
Molecular FormulaC42H38Cl2N12O6S2
Molecular Weight941.88 g/mol
Exact Mass940.19
IUPAC Name1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one
SMILESNc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12.Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5[nH]4)CC3=O)ccc12
InChIInChI=1S/2C21H19ClN6O3S/c22-15-3-2-14-8-19(26-17(14)9-15)32(30,31)28-6-5-27(20(29)11-28)10-13-1-4-16-18(7-13)24-12-25-21(16)23;22-15-2-4-17-14(8-15)9-19(26-17)32(30,31)28-6-5-27(20(29)11-28)10-13-1-3-16-18(7-13)24-12-25-21(16)23/h2*1-4,7-9,12,26H,5-6,10-11H2,(H2,23,24,25)
InChIKeyBQMSIWZKTIVDGW-UHFFFAOYSA-N
XLogP4.76
TPSA250.56 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.88
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one?
The IUPAC name of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one (CID 87236461) is 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one?
The canonical SMILES for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one is Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5cc(Cl)ccc5[nH]4)CC3=O)ccc12.Nc1ncnc2cc(CN3CCN(S(=O)(=O)c4cc5ccc(Cl)cc5[nH]4)CC3=O)ccc12.
What is the InChIKey of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one?
The InChIKey is BQMSIWZKTIVDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19ClN6O3S/c22-15-3-2-14-8-19(26-17(14)9-15)32(30,31)28-6-5-27(20(29)11-28)10-13-1-4-16-18(7-13)24-12-25-21(16)23;22-15-2-4-17-14(8-15)9-19(26-17)32(30,31)28-6-5-27(20(29)11-28)10-13-1-3-16-18(7-13)24-12-25-21(16)23/h2*1-4,7-9,12,26H,5-6,10-11H2,(H2,23,24,25).
What are the key properties of 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one?
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one has a molecular weight of 941.88 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminoquinazolin-7-yl)methyl]-4-[(5-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one;1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-1H-indol-2-yl)sulfonyl]piperazin-2-one is sourced from PubChem (CID 87236461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).