1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine

C26H32ClFN10 — CID 44610488

IUPAC1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILESC[C@H]1CN(c2ncc(Nc3nc(N)n(-c4nnc(Cl)c5c4C4CCC5CC4)n3)cc2F)CCN1CC1CC1
InChIInChI=1S/C26H32ClFN10/c1-14-12-37(9-8-36(14)13-15-2-3-15)23-19(28)10-18(11-30-23)31-26-32-25(29)38(35-26)24-21-17-6-4-16(5-7-17)20(21)22(27)33-34-24/h10-11,14-17H,2-9,12-13H2,1H3,(H3,29,31,32,35)/t14-,16?,17?/m0/s1
InChIKeyMDXOVXYERFNUTB-OOHWJJMZSA-N
MW539.06 g/mol
LogP4.25
Rot. Bonds6

About 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine

1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 44610488) has the molecular formula C26H32ClFN10 and a molecular weight of 539.06 g/mol. Its IUPAC name is 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine
PubChem CID44610488
Molecular FormulaC26H32ClFN10
Molecular Weight539.06 g/mol
Exact Mass538.25
IUPAC Name1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILESC[C@H]1CN(c2ncc(Nc3nc(N)n(-c4nnc(Cl)c5c4C4CCC5CC4)n3)cc2F)CCN1CC1CC1
InChIInChI=1S/C26H32ClFN10/c1-14-12-37(9-8-36(14)13-15-2-3-15)23-19(28)10-18(11-30-23)31-26-32-25(29)38(35-26)24-21-17-6-4-16(5-7-17)20(21)22(27)33-34-24/h10-11,14-17H,2-9,12-13H2,1H3,(H3,29,31,32,35)/t14-,16?,17?/m0/s1
InChIKeyMDXOVXYERFNUTB-OOHWJJMZSA-N
XLogP4.25
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 44610488) is 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine is C[C@H]1CN(c2ncc(Nc3nc(N)n(-c4nnc(Cl)c5c4C4CCC5CC4)n3)cc2F)CCN1CC1CC1.
What is the InChIKey of 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is MDXOVXYERFNUTB-OOHWJJMZSA-N. The full InChI is InChI=1S/C26H32ClFN10/c1-14-12-37(9-8-36(14)13-15-2-3-15)23-19(28)10-18(11-30-23)31-26-32-25(29)38(35-26)24-21-17-6-4-16(5-7-17)20(21)22(27)33-34-24/h10-11,14-17H,2-9,12-13H2,1H3,(H3,29,31,32,35)/t14-,16?,17?/m0/s1.
What are the key properties of 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 539.06 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4,5-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-3-yl)-3-N-[6-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-5-fluoro-3-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 44610488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).