3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine — IUPAC name, SMILES, InChIKey & properties

Name: 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 145387988) has the molecular formula C59H48N22O5 and a molecular weight of 1145.18 g/mol. Its IUPAC name is 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name	3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID	145387988
Molecular Formula	C59H48N22O5
Molecular Weight	1145.18 g/mol
Exact Mass	1144.42
IUPAC Name	3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILES	CCOc1c(Nc2ncnc3[nH]nc(-c4c[nH]nc4-c4cc(-c5ccoc5)cc(Nc5ncnc6[nH]cc(-c7cn[nH]c7)c56)c4OC)c23)cc(-c2ccoc2)cc1C1=NNCC1c1n[nH]c2ncnc(Nc3cc(-c4cnn(C)c4)ccc3OC)c12
InChI	InChI=1S/C59H48N22O5/c1-5-86-53-37(49-40(22-70-76-49)51-46-56(63-27-65-58(46)79-78-51)72-41-14-29(6-7-44(41)82-3)35-19-71-81(2)23-35)13-33(31-9-11-85-25-31)16-43(53)74-57-47-50(77-80-59(47)66-28-64-57)39-21-69-75-48(39)36-12-32(30-8-10-84-24-30)15-42(52(36)83-4)73-55-45-38(34-17-67-68-18-34)20-60-54(45)61-26-62-55/h6-21,23-28,40,70H,5,22H2,1-4H3,(H,67,68)(H,69,75)(H2,60,61,62,73)(H2,63,65,72,78,79)(H2,64,66,74,77,80)
InChIKey	SKSVCFJLTRQXSK-UHFFFAOYSA-N
XLogP	10.40
TPSA	340.12 Å²
H-Bond Donors	9
H-Bond Acceptors	22
Rotatable Bonds	18
Heavy Atoms	86
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1145.18
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Analyze 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 145387988) is 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CCOc1c(Nc2ncnc3[nH]nc(-c4c[nH]nc4-c4cc(-c5ccoc5)cc(Nc5ncnc6[nH]cc(-c7cn[nH]c7)c56)c4OC)c23)cc(-c2ccoc2)cc1C1=NNCC1c1n[nH]c2ncnc(Nc3cc(-c4cnn(C)c4)ccc3OC)c12.

What is the InChIKey of 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

The InChIKey is SKSVCFJLTRQXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N22O5/c1-5-86-53-37(49-40(22-70-76-49)51-46-56(63-27-65-58(46)79-78-51)72-41-14-29(6-7-44(41)82-3)35-19-71-81(2)23-35)13-33(31-9-11-85-25-31)16-43(53)74-57-47-50(77-80-59(47)66-28-64-57)39-21-69-75-48(39)36-12-32(30-8-10-84-24-30)15-42(52(36)83-4)73-55-45-38(34-17-67-68-18-34)20-60-54(45)61-26-62-55/h6-21,23-28,40,70H,5,22H2,1-4H3,(H,67,68)(H,69,75)(H2,60,61,62,73)(H2,63,65,72,78,79)(H2,64,66,74,77,80).

What are the key properties of 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?

Where does this data come from?

All data for 3-[3-[2-ethoxy-5-(furan-3-yl)-3-[[3-[3-[5-(furan-3-yl)-2-methoxy-3-[[5-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-1H-pyrazol-4-yl]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]amino]phenyl]-4,5-dihydro-1H-pyrazol-4-yl]-N-[2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 145387988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).