7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid

C33H35ClF2N6O5 — CID 69169115

IUPAC7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1ccc(Nc2cc(=O)n(CCC[C@H](c3c(F)cc4c(=O)c(C(=O)O)c(C5CC5)[nH]c4c3F)N3CCNC(C)C3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C33H35ClF2N6O5/c1-16-5-8-19(12-21(16)34)38-24-14-25(43)42(33(47)39-24)10-3-4-23(41-11-9-37-17(2)15-41)26-22(35)13-20-30(28(26)36)40-29(18-6-7-18)27(31(20)44)32(45)46/h5,8,12-14,17-18,23,37-38H,3-4,6-7,9-11,15H2,1-2H3,(H,39,47)(H,40,44)(H,45,46)/t17?,23-/m1/s1
InChIKeyXAWOVESNQSVGPD-IRCUZVAFSA-N
MW669.13 g/mol
LogP4.75
Rot. Bonds10

About 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid

7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 69169115) has the molecular formula C33H35ClF2N6O5 and a molecular weight of 669.13 g/mol. Its IUPAC name is 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID69169115
Molecular FormulaC33H35ClF2N6O5
Molecular Weight669.13 g/mol
Exact Mass668.23
IUPAC Name7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCc1ccc(Nc2cc(=O)n(CCC[C@H](c3c(F)cc4c(=O)c(C(=O)O)c(C5CC5)[nH]c4c3F)N3CCNC(C)C3)c(=O)[nH]2)cc1Cl
InChIInChI=1S/C33H35ClF2N6O5/c1-16-5-8-19(12-21(16)34)38-24-14-25(43)42(33(47)39-24)10-3-4-23(41-11-9-37-17(2)15-41)26-22(35)13-20-30(28(26)36)40-29(18-6-7-18)27(31(20)44)32(45)46/h5,8,12-14,17-18,23,37-38H,3-4,6-7,9-11,15H2,1-2H3,(H,39,47)(H,40,44)(H,45,46)/t17?,23-/m1/s1
InChIKeyXAWOVESNQSVGPD-IRCUZVAFSA-N
XLogP4.75
TPSA152.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.13
LogP ≤ 54.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid (CID 69169115) is 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid is Cc1ccc(Nc2cc(=O)n(CCC[C@H](c3c(F)cc4c(=O)c(C(=O)O)c(C5CC5)[nH]c4c3F)N3CCNC(C)C3)c(=O)[nH]2)cc1Cl.
What is the InChIKey of 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is XAWOVESNQSVGPD-IRCUZVAFSA-N. The full InChI is InChI=1S/C33H35ClF2N6O5/c1-16-5-8-19(12-21(16)34)38-24-14-25(43)42(33(47)39-24)10-3-4-23(41-11-9-37-17(2)15-41)26-22(35)13-20-30(28(26)36)40-29(18-6-7-18)27(31(20)44)32(45)46/h5,8,12-14,17-18,23,37-38H,3-4,6-7,9-11,15H2,1-2H3,(H,39,47)(H,40,44)(H,45,46)/t17?,23-/m1/s1.
What are the key properties of 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid?
7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 669.13 g/mol, XLogP of 4.75, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-4-[6-(3-chloro-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]-1-(3-methylpiperazin-1-yl)butyl]-2-cyclopropyl-6,8-difluoro-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 69169115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).