5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

C21H25ClFN7O — CID 165174816

IUPAC5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccnc(Cl)c1)OCCN3C
InChIInChI=1S/C21H25ClFN7O/c1-13-16(14-3-6-25-15(22)11-14)30-20(27-13)17-18(31-10-9-29(17)2)19(28-30)26-12-21(23)4-7-24-8-5-21/h3,6,11,24H,4-5,7-10,12H2,1-2H3,(H,26,28)
InChIKeyQLVZXAAABFHFNR-UHFFFAOYSA-N
MW445.93 g/mol
LogP3.09
Rot. Bonds4

About 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 165174816) has the molecular formula C21H25ClFN7O and a molecular weight of 445.93 g/mol. Its IUPAC name is 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

Compound Name5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
PubChem CID165174816
Molecular FormulaC21H25ClFN7O
Molecular Weight445.93 g/mol
Exact Mass445.18
IUPAC Name5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
SMILESCc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccnc(Cl)c1)OCCN3C
InChIInChI=1S/C21H25ClFN7O/c1-13-16(14-3-6-25-15(22)11-14)30-20(27-13)17-18(31-10-9-29(17)2)19(28-30)26-12-21(23)4-7-24-8-5-21/h3,6,11,24H,4-5,7-10,12H2,1-2H3,(H,26,28)
InChIKeyQLVZXAAABFHFNR-UHFFFAOYSA-N
XLogP3.09
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine with MolForge

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Related Compounds

6-chloro-N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
CID 155526194
10-Methyl-5-(8-piperazin-1-ylquinolin-2-yl)-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
CID 71202406
Pim1-IN-1
CID 123561371
5,6-difluoro-N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
CID 123944769
5-fluoro-N-[(4-fluoropiperidin-4-yl)methyl]-2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-amine
CID 124005596
2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-N-(piperidin-4-ylmethyl)quinolin-8-amine
CID 71488479
2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-N-piperidin-4-ylquinolin-8-amine
CID 71488550
1-[2-(10-Methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)quinolin-8-yl]piperidin-4-amine
CID 71488552
2-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-N-[(1-methylpiperidin-4-yl)methyl]quinolin-8-amine
CID 155510554
N-[3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]phenyl]piperidin-4-amine
CID 155512906
3-[6-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-2-pyridinyl]-N-(piperidin-4-ylmethyl)aniline
CID 155516837
2-(10-ethyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)-N-(piperidin-4-ylmethyl)quinolin-8-amine
CID 155518837

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The IUPAC name of 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 165174816) is 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.
What is the SMILES notation for 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The canonical SMILES for 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is Cc1nc2c3c(c(NCC4(F)CCNCC4)nn2c1-c1ccnc(Cl)c1)OCCN3C.
What is the InChIKey of 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
The InChIKey is QLVZXAAABFHFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN7O/c1-13-16(14-3-6-25-15(22)11-14)30-20(27-13)17-18(31-10-9-29(17)2)19(28-30)26-12-21(23)4-7-24-8-5-21/h3,6,11,24H,4-5,7-10,12H2,1-2H3,(H,26,28).
What are the key properties of 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?
5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 445.93 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-pyridinyl)-N-[(4-fluoropiperidin-4-yl)methyl]-4,13-dimethyl-10-oxa-3,6,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 165174816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).