3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one

C29H37Cl2FN6O2 — CID 143280452

IUPAC3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one
SMILESCCNC1=C(Nc2cnc(N3CCN(C4CCN(Cc5ccc(Cl)cc5F)CC4)C(CC)C3)c(Cl)c2)C(O)C1=O
InChIInChI=1S/C29H37Cl2FN6O2/c1-3-21-17-37(29-23(31)14-20(15-34-29)35-26-25(33-4-2)27(39)28(26)40)11-12-38(21)22-7-9-36(10-8-22)16-18-5-6-19(30)13-24(18)32/h5-6,13-15,21-22,28,33,35,40H,3-4,7-12,16-17H2,1-2H3
InChIKeyFYMDMBZJWZRAPJ-UHFFFAOYSA-N
MW591.56 g/mol
LogP4.27
Rot. Bonds9

About 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one

3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one (PubChem CID 143280452) has the molecular formula C29H37Cl2FN6O2 and a molecular weight of 591.56 g/mol. Its IUPAC name is 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one
PubChem CID143280452
Molecular FormulaC29H37Cl2FN6O2
Molecular Weight591.56 g/mol
Exact Mass590.23
IUPAC Name3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one
SMILESCCNC1=C(Nc2cnc(N3CCN(C4CCN(Cc5ccc(Cl)cc5F)CC4)C(CC)C3)c(Cl)c2)C(O)C1=O
InChIInChI=1S/C29H37Cl2FN6O2/c1-3-21-17-37(29-23(31)14-20(15-34-29)35-26-25(33-4-2)27(39)28(26)40)11-12-38(21)22-7-9-36(10-8-22)16-18-5-6-19(30)13-24(18)32/h5-6,13-15,21-22,28,33,35,40H,3-4,7-12,16-17H2,1-2H3
InChIKeyFYMDMBZJWZRAPJ-UHFFFAOYSA-N
XLogP4.27
TPSA83.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one (CID 143280452) is 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one is CCNC1=C(Nc2cnc(N3CCN(C4CCN(Cc5ccc(Cl)cc5F)CC4)C(CC)C3)c(Cl)c2)C(O)C1=O.
What is the InChIKey of 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one?
The InChIKey is FYMDMBZJWZRAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37Cl2FN6O2/c1-3-21-17-37(29-23(31)14-20(15-34-29)35-26-25(33-4-2)27(39)28(26)40)11-12-38(21)22-7-9-36(10-8-22)16-18-5-6-19(30)13-24(18)32/h5-6,13-15,21-22,28,33,35,40H,3-4,7-12,16-17H2,1-2H3.
What are the key properties of 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one?
3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one has a molecular weight of 591.56 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-6-[4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]amino]-2-(ethylamino)-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 143280452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).