4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

C29H29ClF2N6O — CID 170583554

IUPAC4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3nc(Cl)c4c(N5CC(CC)NC(CCC)C5)nc(OC)nc4c3F)c12
InChIInChI=1S/C29H29ClF2N6O/c1-5-8-18-14-38(13-17(6-2)34-18)28-23-26(36-29(37-28)39-4)24(32)25(35-27(23)30)20-12-16(33)11-15-9-10-21(31)19(7-3)22(15)20/h3,9-12,17-18,34H,5-6,8,13-14,33H2,1-2,4H3
InChIKeyYIQBAQIYORJTBE-UHFFFAOYSA-N
MW551.04 g/mol
LogP5.71
Rot. Bonds6

About 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 170583554) has the molecular formula C29H29ClF2N6O and a molecular weight of 551.04 g/mol. Its IUPAC name is 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

Molecular Properties

Compound Name4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
PubChem CID170583554
Molecular FormulaC29H29ClF2N6O
Molecular Weight551.04 g/mol
Exact Mass550.21
IUPAC Name4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
SMILESC#Cc1c(F)ccc2cc(N)cc(-c3nc(Cl)c4c(N5CC(CC)NC(CCC)C5)nc(OC)nc4c3F)c12
InChIInChI=1S/C29H29ClF2N6O/c1-5-8-18-14-38(13-17(6-2)34-18)28-23-26(36-29(37-28)39-4)24(32)25(35-27(23)30)20-12-16(33)11-15-9-10-21(31)19(7-3)22(15)20/h3,9-12,17-18,34H,5-6,8,13-14,33H2,1-2,4H3
InChIKeyYIQBAQIYORJTBE-UHFFFAOYSA-N
XLogP5.71
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

US9969749, Example 2-33
CID 130446892
(R)-7-chloro-6-(4-isopropylpiperazin-1-yl)-N-(1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)pyrido [2,3-d]pyrimidin-4-amine
CID 164918819
(R)-7-chloro-6-(4-isopropylpiperazin-1-yl)-2-methyl-N-(1-(2-methyl-3-(trifluoromethyl)phenyl)ethyl)pyrido [2,3-d]pyrimidin-4-amine
CID 164919079
(R)-7-chloro-N-(1-(2-fluoro-3-(trifluoromethyl)phenyl)ethyl)-6-(4-isopropylpiperazin-1-yl)-2-methylpyrido[2,3-d] pyrimidin-4-amine
CID 164919369
8-(2-Chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(2-piperidin-1-ylethylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114387
N-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]-N',N'-diethylethane-1,2-diamine
CID 56592654
N-(3-chloro-4-fluorophenyl)-6-(2-methoxypyrimidin-5-yl)-2-pyridin-3-ylquinazolin-4-amine
CID 71180089
8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-8-oxido-N-(2-piperidin-1-ylethyl)-6,7-dihydro-5H-pyrimido[4,5-d]pyrimidin-8-ium-2-amine
CID 87798263
6-[2-(3-chloro-4-fluorophenyl)-3-pyridinyl]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)quinazolin-4-amine
CID 117878942
6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinazolin-4-amine
CID 118437808
6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-N-[3-(4-methylpiperazin-1-yl)propyl]quinazolin-4-amine
CID 118437818
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(6-piperazin-1-yl-3-pyridinyl)quinolin-4-amine
CID 126531213

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?
The IUPAC name of 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 170583554) is 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.
What is the SMILES notation for 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?
The canonical SMILES for 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is C#Cc1c(F)ccc2cc(N)cc(-c3nc(Cl)c4c(N5CC(CC)NC(CCC)C5)nc(OC)nc4c3F)c12.
What is the InChIKey of 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?
The InChIKey is YIQBAQIYORJTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O/c1-5-8-18-14-38(13-17(6-2)34-18)28-23-26(36-29(37-28)39-4)24(32)25(35-27(23)30)20-12-16(33)11-15-9-10-21(31)19(7-3)22(15)20/h3,9-12,17-18,34H,5-6,8,13-14,33H2,1-2,4H3.
What are the key properties of 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?
4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 551.04 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(3-ethyl-5-propylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 170583554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).