N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide

C30H34F2N8O3 — CID 146561446

IUPACN-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H34F2N8O3/c1-4-29(41)37-23-15-24(27(43-30(31)32)17-26(23)42-13-5-8-40-11-9-38(2)10-12-40)36-28-16-22(33-19-34-28)20-6-7-25-21(14-20)18-35-39(25)3/h4,6-7,14-19,30H,1,5,8-13H2,2-3H3,(H,37,41)(H,33,34,36)
InChIKeyBTPINENTRHQLFC-UHFFFAOYSA-N
MW592.65 g/mol
LogP4.52
Rot. Bonds12

About N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide

N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide (PubChem CID 146561446) has the molecular formula C30H34F2N8O3 and a molecular weight of 592.65 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide
PubChem CID146561446
Molecular FormulaC30H34F2N8O3
Molecular Weight592.65 g/mol
Exact Mass592.27
IUPAC NameN-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1OCCCN1CCN(C)CC1
InChIInChI=1S/C30H34F2N8O3/c1-4-29(41)37-23-15-24(27(43-30(31)32)17-26(23)42-13-5-8-40-11-9-38(2)10-12-40)36-28-16-22(33-19-34-28)20-6-7-25-21(14-20)18-35-39(25)3/h4,6-7,14-19,30H,1,5,8-13H2,2-3H3,(H,37,41)(H,33,34,36)
InChIKeyBTPINENTRHQLFC-UHFFFAOYSA-N
XLogP4.52
TPSA109.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.65
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide?
The IUPAC name of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide (CID 146561446) is N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4c(cnn4C)c3)ncn2)c(OC(F)F)cc1OCCCN1CCN(C)CC1.
What is the InChIKey of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide?
The InChIKey is BTPINENTRHQLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O3/c1-4-29(41)37-23-15-24(27(43-30(31)32)17-26(23)42-13-5-8-40-11-9-38(2)10-12-40)36-28-16-22(33-19-34-28)20-6-7-25-21(14-20)18-35-39(25)3/h4,6-7,14-19,30H,1,5,8-13H2,2-3H3,(H,37,41)(H,33,34,36).
What are the key properties of N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide?
N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide has a molecular weight of 592.65 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)-5-[[6-(1-methylindazol-5-yl)pyrimidin-4-yl]amino]-2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 146561446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).