4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C34H38F3N5O2 — CID 176951148

IUPAC4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(NCCCC)nc(OC)nc4c3F)c12.C1CC1.FC1CC2CCCN2C1
InChIInChI=1S/C24H20F2N4O2.C7H12FN.C3H6/c1-4-6-9-27-23-17-12-28-21(20(26)22(17)29-24(30-23)32-3)16-11-14(31)10-13-7-8-18(25)15(5-2)19(13)16;8-6-4-7-2-1-3-9(7)5-6;1-2-3-1/h2,7-8,10-12,31H,4,6,9H2,1,3H3,(H,27,29,30);6-7H,1-5H2;1-3H2
InChIKeyBCKLAKADXWZHBL-UHFFFAOYSA-N
MW605.71 g/mol
LogP7.39
Rot. Bonds6

About 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176951148) has the molecular formula C34H38F3N5O2 and a molecular weight of 605.71 g/mol. Its IUPAC name is 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

Compound Name4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
PubChem CID176951148
Molecular FormulaC34H38F3N5O2
Molecular Weight605.71 g/mol
Exact Mass605.30
IUPAC Name4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(NCCCC)nc(OC)nc4c3F)c12.C1CC1.FC1CC2CCCN2C1
InChIInChI=1S/C24H20F2N4O2.C7H12FN.C3H6/c1-4-6-9-27-23-17-12-28-21(20(26)22(17)29-24(30-23)32-3)16-11-14(31)10-13-7-8-18(25)15(5-2)19(13)16;8-6-4-7-2-1-3-9(7)5-6;1-2-3-1/h2,7-8,10-12,31H,4,6,9H2,1,3H3,(H,27,29,30);6-7H,1-5H2;1-3H2
InChIKeyBCKLAKADXWZHBL-UHFFFAOYSA-N
XLogP7.39
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine with MolForge

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Related Compounds

5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957034
[(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171064220
ethane;5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3-hydroxypropylamino)-5-methoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;5-ethynyl-6-fluoro-4-[8-fluoro-4-(2-hydroxyethylamino)-2-methoxy-5-(trifluoromethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 177179937
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[4-(methoxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidine-3-carbonitrile;bis(2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine)
CID 170956658
4-[5-(cyclopenten-1-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172607524
4-[4-[8-[ethoxy(3-phenylpropoxy)phosphoryl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171064190
5-ethynyl-6-fluoro-4-[8-fluoro-4-[(4-hydroxy-4-methylpentyl)-methylamino]-2-methoxyquinazolin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957112
(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-(1,3-thiazol-2-yl)prop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170619099
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2,5-dimethoxypyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170956336
(Z)-1-[4-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoro-3-pyridazin-3-ylprop-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170618933
(2R)-2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-methoxyethyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxane-4-carbaldehyde
CID 171064183
1-[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-4-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 171785993

Frequently Asked Questions

What is the IUPAC name of 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The IUPAC name of 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176951148) is 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.
What is the SMILES notation for 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The canonical SMILES for 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(NCCCC)nc(OC)nc4c3F)c12.C1CC1.FC1CC2CCCN2C1.
What is the InChIKey of 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
The InChIKey is BCKLAKADXWZHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2.C7H12FN.C3H6/c1-4-6-9-27-23-17-12-28-21(20(26)22(17)29-24(30-23)32-3)16-11-14(31)10-13-7-8-18(25)15(5-2)19(13)16;8-6-4-7-2-1-3-9(7)5-6;1-2-3-1/h2,7-8,10-12,31H,4,6,9H2,1,3H3,(H,27,29,30);6-7H,1-5H2;1-3H2.
What are the key properties of 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?
4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 605.71 g/mol, XLogP of 7.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176951148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).