21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide

C26H34FN7O — CID 91150501

IUPAC21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide
SMILESCN1CCN(c2ccc3cc2CNCC2CC4CC2C(Nc2nc(ncc2F)C3)C4C(N)=O)CC1
InChIInChI=1S/C26H34FN7O/c1-33-4-6-34(7-5-33)21-3-2-15-8-18(21)13-29-12-17-10-16-11-19(17)24(23(16)25(28)35)32-26-20(27)14-30-22(9-15)31-26/h2-3,8,14,16-17,19,23-24,29H,4-7,9-13H2,1H3,(H2,28,35)(H,30,31,32)
InChIKeyCJZCXUHBURHQPN-UHFFFAOYSA-N
MW479.60 g/mol
LogP1.60
Rot. Bonds2

About 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide

21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide (PubChem CID 91150501) has the molecular formula C26H34FN7O and a molecular weight of 479.60 g/mol. Its IUPAC name is 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide.

Molecular Properties

Compound Name21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide
PubChem CID91150501
Molecular FormulaC26H34FN7O
Molecular Weight479.60 g/mol
Exact Mass479.28
IUPAC Name21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide
SMILESCN1CCN(c2ccc3cc2CNCC2CC4CC2C(Nc2nc(ncc2F)C3)C4C(N)=O)CC1
InChIInChI=1S/C26H34FN7O/c1-33-4-6-34(7-5-33)21-3-2-15-8-18(21)13-29-12-17-10-16-11-19(17)24(23(16)25(28)35)32-26-20(27)14-30-22(9-15)31-26/h2-3,8,14,16-17,19,23-24,29H,4-7,9-13H2,1H3,(H2,28,35)(H,30,31,32)
InChIKeyCJZCXUHBURHQPN-UHFFFAOYSA-N
XLogP1.60
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide with MolForge

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Related Compounds

(3R,4R,6R,8R,24S)-21-fluoro-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaene-24-carboxamide
CID 90359513
(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide
CID 45278583
(3R,4R,6S,8R,25S)-22-fluoro-12-hydroxy-2,18,20,23-tetrazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13(24),14,16,19,21-hexaene-25-carboxamide
CID 58531882
(3R,4S,6S,8R,24S)-13,21-difluoro-10-oxo-9-oxa-2,17,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide
CID 90359497
(1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide
CID 86659790
(3S,4S,6S,8R,23S)-20-fluoro-9-thia-2,12,13,16,18,21-hexazapentacyclo[15.3.1.13,6.112,15.04,8]tricosa-1(21),13,15(22),17,19-pentaene-23-carboxamide
CID 90359460
[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 58531998
2-[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-yl]cyclopentane-1-carboxamide;hydrazine
CID 68682564
1-(23-fluoro-11-methylidene-12,12-dioxo-12λ6-thia-2,19,21,24-tetrazapentacyclo[18.3.1.13,6.114,18.04,8]hexacosa-1(24),14(25),15,17,20,22-hexaen-26-yl)ethanone
CID 90933161
trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58320383
1-[21-fluoro-2-methyl-14-(4-methylpiperazin-1-yl)-11,11-dioxo-11λ6-thia-2,10,17,19,22-pentazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12(23),13,15,18,20-hexaen-24-yl]propan-1-one
CID 90762010
N-cyclopropyl-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381781

Frequently Asked Questions

What is the IUPAC name of 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide?
The IUPAC name of 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide (CID 91150501) is 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide.
What is the SMILES notation for 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide?
The canonical SMILES for 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide is CN1CCN(c2ccc3cc2CNCC2CC4CC2C(Nc2nc(ncc2F)C3)C4C(N)=O)CC1.
What is the InChIKey of 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide?
The InChIKey is CJZCXUHBURHQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN7O/c1-33-4-6-34(7-5-33)21-3-2-15-8-18(21)13-29-12-17-10-16-11-19(17)24(23(16)25(28)35)32-26-20(27)14-30-22(9-15)31-26/h2-3,8,14,16-17,19,23-24,29H,4-7,9-13H2,1H3,(H2,28,35)(H,30,31,32).
What are the key properties of 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide?
21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-fluoro-13-(4-methylpiperazin-1-yl)-2,10,19,22-tetrazapentacyclo[16.3.1.13,6.112,16.04,8]tetracosa-1(22),12,14,16(23),18,20-hexaene-24-carboxamide is sourced from PubChem (CID 91150501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).