N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C54H61N17O4 — CID 118685446

IUPACN-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(-c3cn(C)c4ccccc34)c3ccn(N(C)CCN(C)c4cc(OC)c(Nc5nc(-c6cnn(C)c6)c6cc[nH]c6n5)cc4NC(=O)C=C)c3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C54H61N17O4/c1-12-47(72)57-38-27-41(46(75-11)28-43(38)66(5)23-22-65(3)4)60-54-62-50(37-32-68(7)42-17-15-14-16-34(37)42)36-19-21-71(52(36)64-54)70(9)25-24-67(6)44-29-45(74-10)40(26-39(44)58-48(73)13-2)59-53-61-49(33-30-56-69(8)31-33)35-18-20-55-51(35)63-53/h12-21,26-32H,1-2,22-25H2,3-11H3,(H,57,72)(H,58,73)(H,60,62,64)(H2,55,59,61,63)
InChIKeyNWACGBZCPNAFTK-UHFFFAOYSA-N
MW1012.20 g/mol
LogP7.72
Rot. Bonds21

About N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 118685446) has the molecular formula C54H61N17O4 and a molecular weight of 1012.20 g/mol. Its IUPAC name is N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID118685446
Molecular FormulaC54H61N17O4
Molecular Weight1012.20 g/mol
Exact Mass1011.51
IUPAC NameN-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nc(-c3cn(C)c4ccccc34)c3ccn(N(C)CCN(C)c4cc(OC)c(Nc5nc(-c6cnn(C)c6)c6cc[nH]c6n5)cc4NC(=O)C=C)c3n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C54H61N17O4/c1-12-47(72)57-38-27-41(46(75-11)28-43(38)66(5)23-22-65(3)4)60-54-62-50(37-32-68(7)42-17-15-14-16-34(37)42)36-19-21-71(52(36)64-54)70(9)25-24-67(6)44-29-45(74-10)40(26-39(44)58-48(73)13-2)59-53-61-49(33-30-56-69(8)31-33)35-18-20-55-51(35)63-53/h12-21,26-32H,1-2,22-25H2,3-11H3,(H,57,72)(H,58,73)(H,60,62,64)(H2,55,59,61,63)
InChIKeyNWACGBZCPNAFTK-UHFFFAOYSA-N
XLogP7.72
TPSA208.71 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.20
LogP ≤ 57.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 118685446) is N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nc(-c3cn(C)c4ccccc34)c3ccn(N(C)CCN(C)c4cc(OC)c(Nc5nc(-c6cnn(C)c6)c6cc[nH]c6n5)cc4NC(=O)C=C)c3n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is NWACGBZCPNAFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61N17O4/c1-12-47(72)57-38-27-41(46(75-11)28-43(38)66(5)23-22-65(3)4)60-54-62-50(37-32-68(7)42-17-15-14-16-34(37)42)36-19-21-71(52(36)64-54)70(9)25-24-67(6)44-29-45(74-10)40(26-39(44)58-48(73)13-2)59-53-61-49(33-30-56-69(8)31-33)35-18-20-55-51(35)63-53/h12-21,26-32H,1-2,22-25H2,3-11H3,(H,57,72)(H,58,73)(H,60,62,64)(H2,55,59,61,63).
What are the key properties of N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1012.20 g/mol, XLogP of 7.72, 21 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-methylamino]ethyl-methylamino]-4-methoxy-5-[[4-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118685446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).