N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide

C23H24F2N6O3 — CID 59422190

IUPACN-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide
SMILESCOc1cc2nc(-c3c[nH]c4ncccc34)nc(NC(C)(C)C(=O)NCC(F)F)c2cc1OC
InChIInChI=1S/C23H24F2N6O3/c1-23(2,22(32)28-11-18(24)25)31-21-13-8-16(33-3)17(34-4)9-15(13)29-20(30-21)14-10-27-19-12(14)6-5-7-26-19/h5-10,18H,11H2,1-4H3,(H,26,27)(H,28,32)(H,29,30,31)
InChIKeyHVAQUZZVOLQTFT-UHFFFAOYSA-N
MW470.48 g/mol
LogP3.76
Rot. Bonds8

About N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide

N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide (PubChem CID 59422190) has the molecular formula C23H24F2N6O3 and a molecular weight of 470.48 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide
PubChem CID59422190
Molecular FormulaC23H24F2N6O3
Molecular Weight470.48 g/mol
Exact Mass470.19
IUPAC NameN-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide
SMILESCOc1cc2nc(-c3c[nH]c4ncccc34)nc(NC(C)(C)C(=O)NCC(F)F)c2cc1OC
InChIInChI=1S/C23H24F2N6O3/c1-23(2,22(32)28-11-18(24)25)31-21-13-8-16(33-3)17(34-4)9-15(13)29-20(30-21)14-10-27-19-12(14)6-5-7-26-19/h5-10,18H,11H2,1-4H3,(H,26,27)(H,28,32)(H,29,30,31)
InChIKeyHVAQUZZVOLQTFT-UHFFFAOYSA-N
XLogP3.76
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide (CID 59422190) is N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide is COc1cc2nc(-c3c[nH]c4ncccc34)nc(NC(C)(C)C(=O)NCC(F)F)c2cc1OC.
What is the InChIKey of N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide?
The InChIKey is HVAQUZZVOLQTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O3/c1-23(2,22(32)28-11-18(24)25)31-21-13-8-16(33-3)17(34-4)9-15(13)29-20(30-21)14-10-27-19-12(14)6-5-7-26-19/h5-10,18H,11H2,1-4H3,(H,26,27)(H,28,32)(H,29,30,31).
What are the key properties of N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide?
N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide has a molecular weight of 470.48 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-[[6,7-dimethoxy-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]amino]-2-methylpropanamide is sourced from PubChem (CID 59422190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).