N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide

C26H26F2N6O — CID 71657752

IUPACN-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(F)(F)c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)c1
InChIInChI=1S/C26H26F2N6O/c1-4-24(35)30-20-7-5-6-19(17-20)26(27,28)23-10-12-29-25(32-23)31-21-8-9-22-18(16-21)11-13-34(22)15-14-33(2)3/h4-13,16-17H,1,14-15H2,2-3H3,(H,30,35)(H,29,31,32)
InChIKeyIAHXWNREGAJOEI-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.00
Rot. Bonds9

About N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide

N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide (PubChem CID 71657752) has the molecular formula C26H26F2N6O and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide
PubChem CID71657752
Molecular FormulaC26H26F2N6O
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC NameN-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(F)(F)c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)c1
InChIInChI=1S/C26H26F2N6O/c1-4-24(35)30-20-7-5-6-19(17-20)26(27,28)23-10-12-29-25(32-23)31-21-8-9-22-18(16-21)11-13-34(22)15-14-33(2)3/h4-13,16-17H,1,14-15H2,2-3H3,(H,30,35)(H,29,31,32)
InChIKeyIAHXWNREGAJOEI-UHFFFAOYSA-N
XLogP5.00
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide (CID 71657752) is N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(F)(F)c2ccnc(Nc3ccc4c(ccn4CCN(C)C)c3)n2)c1.
What is the InChIKey of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide?
The InChIKey is IAHXWNREGAJOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O/c1-4-24(35)30-20-7-5-6-19(17-20)26(27,28)23-10-12-29-25(32-23)31-21-8-9-22-18(16-21)11-13-34(22)15-14-33(2)3/h4-13,16-17H,1,14-15H2,2-3H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide?
N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide has a molecular weight of 476.53 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]pyrimidin-4-yl]-difluoromethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 71657752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).