(E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one

C32H33FN10O3 — CID 168762276

IUPAC(E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one
SMILESCc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@H](C)N(C)C)[C@@H](CO4)C2)c(F)cc1Oc1ccn2ncnc2c1
InChIInChI=1S/C32H33FN10O3/c1-19-11-24(23(33)13-26(19)46-22-7-8-43-28(12-22)35-18-37-43)38-31-30-25(34-17-36-31)14-27-32(39-30)41-9-10-42(21(15-41)16-45-27)29(44)6-5-20(2)40(3)4/h5-8,11-14,17-18,20-21H,9-10,15-16H2,1-4H3,(H,34,36,38)/b6-5+/t20-,21+/m0/s1
InChIKeyQBLWXYYFDCJBMG-GFXBWGLESA-N
MW624.68 g/mol
LogP3.97
Rot. Bonds7

About (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one

(E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one (PubChem CID 168762276) has the molecular formula C32H33FN10O3 and a molecular weight of 624.68 g/mol. Its IUPAC name is (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one
PubChem CID168762276
Molecular FormulaC32H33FN10O3
Molecular Weight624.68 g/mol
Exact Mass624.27
IUPAC Name(E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one
SMILESCc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@H](C)N(C)C)[C@@H](CO4)C2)c(F)cc1Oc1ccn2ncnc2c1
InChIInChI=1S/C32H33FN10O3/c1-19-11-24(23(33)13-26(19)46-22-7-8-43-28(12-22)35-18-37-43)38-31-30-25(34-17-36-31)14-27-32(39-30)41-9-10-42(21(15-41)16-45-27)29(44)6-5-20(2)40(3)4/h5-8,11-14,17-18,20-21H,9-10,15-16H2,1-4H3,(H,34,36,38)/b6-5+/t20-,21+/m0/s1
InChIKeyQBLWXYYFDCJBMG-GFXBWGLESA-N
XLogP3.97
TPSA126.14 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one?
The IUPAC name of (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one (CID 168762276) is (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one.
What is the SMILES notation for (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one?
The canonical SMILES for (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one is Cc1cc(Nc2ncnc3cc4c(nc23)N2CCN(C(=O)/C=C/[C@H](C)N(C)C)[C@@H](CO4)C2)c(F)cc1Oc1ccn2ncnc2c1.
What is the InChIKey of (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one?
The InChIKey is QBLWXYYFDCJBMG-GFXBWGLESA-N. The full InChI is InChI=1S/C32H33FN10O3/c1-19-11-24(23(33)13-26(19)46-22-7-8-43-28(12-22)35-18-37-43)38-31-30-25(34-17-36-31)14-27-32(39-30)41-9-10-42(21(15-41)16-45-27)29(44)6-5-20(2)40(3)4/h5-8,11-14,17-18,20-21H,9-10,15-16H2,1-4H3,(H,34,36,38)/b6-5+/t20-,21+/m0/s1.
What are the key properties of (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one?
(E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one has a molecular weight of 624.68 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-(dimethylamino)-1-[(14R)-5-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-12-oxa-1,3,6,8,15-pentazatetracyclo[12.3.1.02,11.04,9]octadeca-2(11),3,5,7,9-pentaen-15-yl]pent-2-en-1-one is sourced from PubChem (CID 168762276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).