N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide

C30H33F2N7O3 — CID 118913049

IUPACN-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN1CCN(C)CC1
InChIInChI=1S/C30H33F2N7O3/c1-4-28(40)34-24-17-23(26(41-3)18-27(24)42-16-15-38-13-11-37(2)12-14-38)36-30-33-10-9-22(35-30)21-19-39(29(31)32)25-8-6-5-7-20(21)25/h4-10,17-19,29H,1,11-16H2,2-3H3,(H,34,40)(H,33,35,36)
InChIKeyCRTGAYDBZMTWDH-UHFFFAOYSA-N
MW577.64 g/mol
LogP5.00
Rot. Bonds11

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

N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (PubChem CID 118913049) has the molecular formula C30H33F2N7O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
PubChem CID118913049
Molecular FormulaC30H33F2N7O3
Molecular Weight577.64 g/mol
Exact Mass577.26
IUPAC NameN-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN1CCN(C)CC1
InChIInChI=1S/C30H33F2N7O3/c1-4-28(40)34-24-17-23(26(41-3)18-27(24)42-16-15-38-13-11-37(2)12-14-38)36-30-33-10-9-22(35-30)21-19-39(29(31)32)25-8-6-5-7-20(21)25/h4-10,17-19,29H,1,11-16H2,2-3H3,(H,34,40)(H,33,35,36)
InChIKeyCRTGAYDBZMTWDH-UHFFFAOYSA-N
XLogP5.00
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide (CID 118913049) is N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C(F)F)c4ccccc34)n2)c(OC)cc1OCCN1CCN(C)CC1.
What is the InChIKey of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
The InChIKey is CRTGAYDBZMTWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N7O3/c1-4-28(40)34-24-17-23(26(41-3)18-27(24)42-16-15-38-13-11-37(2)12-14-38)36-30-33-10-9-22(35-30)21-19-39(29(31)32)25-8-6-5-7-20(21)25/h4-10,17-19,29H,1,11-16H2,2-3H3,(H,34,40)(H,33,35,36).
What are the key properties of N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide?
N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide has a molecular weight of 577.64 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[1-(difluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxy-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 118913049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).