7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one

C31H31ClN8O3 — CID 171060937

IUPAC7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one
SMILESCN(C)c1nc(=O)n(C(=O)N2CCC(Nc3cccc(-n4c(=O)nc(N(C)C)c5ccc(Cl)cc54)c3)C2)c2ccccc12
InChIInChI=1S/C31H31ClN8O3/c1-36(2)27-23-10-5-6-11-25(23)40(30(42)35-27)31(43)38-15-14-21(18-38)33-20-8-7-9-22(17-20)39-26-16-19(32)12-13-24(26)28(37(3)4)34-29(39)41/h5-13,16-17,21,33H,14-15,18H2,1-4H3
InChIKeyGPLLXTKBKJTSSL-UHFFFAOYSA-N
MW599.10 g/mol
LogP4.04
Rot. Bonds5

About 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one

7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one (PubChem CID 171060937) has the molecular formula C31H31ClN8O3 and a molecular weight of 599.10 g/mol. Its IUPAC name is 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one.

Molecular Properties

Compound Name7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one
PubChem CID171060937
Molecular FormulaC31H31ClN8O3
Molecular Weight599.10 g/mol
Exact Mass598.22
IUPAC Name7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one
SMILESCN(C)c1nc(=O)n(C(=O)N2CCC(Nc3cccc(-n4c(=O)nc(N(C)C)c5ccc(Cl)cc54)c3)C2)c2ccccc12
InChIInChI=1S/C31H31ClN8O3/c1-36(2)27-23-10-5-6-11-25(23)40(30(42)35-27)31(43)38-15-14-21(18-38)33-20-8-7-9-22(17-20)39-26-16-19(32)12-13-24(26)28(37(3)4)34-29(39)41/h5-13,16-17,21,33H,14-15,18H2,1-4H3
InChIKeyGPLLXTKBKJTSSL-UHFFFAOYSA-N
XLogP4.04
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.10
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one?
The IUPAC name of 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one (CID 171060937) is 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one.
What is the SMILES notation for 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one?
The canonical SMILES for 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one is CN(C)c1nc(=O)n(C(=O)N2CCC(Nc3cccc(-n4c(=O)nc(N(C)C)c5ccc(Cl)cc54)c3)C2)c2ccccc12.
What is the InChIKey of 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one?
The InChIKey is GPLLXTKBKJTSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN8O3/c1-36(2)27-23-10-5-6-11-25(23)40(30(42)35-27)31(43)38-15-14-21(18-38)33-20-8-7-9-22(17-20)39-26-16-19(32)12-13-24(26)28(37(3)4)34-29(39)41/h5-13,16-17,21,33H,14-15,18H2,1-4H3.
What are the key properties of 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one?
7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one has a molecular weight of 599.10 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(dimethylamino)-1-[3-[[1-[4-(dimethylamino)-2-oxoquinazoline-1-carbonyl]pyrrolidin-3-yl]amino]phenyl]quinazolin-2-one is sourced from PubChem (CID 171060937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).