N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide

C23H26ClFN6O — CID 163996334

IUPACN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide
SMILESCN(C)CCCC(=O)N(C)c1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1
InChIInChI=1S/C23H26ClFN6O/c1-30(2)11-5-8-23(32)31(3)18-7-4-6-16(12-18)28-21-14-22(27-15-26-21)29-17-9-10-20(25)19(24)13-17/h4,6-7,9-10,12-15H,5,8,11H2,1-3H3,(H2,26,27,28,29)
InChIKeyUFAGRCSYEGGTOQ-UHFFFAOYSA-N
MW456.95 g/mol
LogP5.06
Rot. Bonds9

About N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide

N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide (PubChem CID 163996334) has the molecular formula C23H26ClFN6O and a molecular weight of 456.95 g/mol. Its IUPAC name is N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide
PubChem CID163996334
Molecular FormulaC23H26ClFN6O
Molecular Weight456.95 g/mol
Exact Mass456.18
IUPAC NameN-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide
SMILESCN(C)CCCC(=O)N(C)c1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1
InChIInChI=1S/C23H26ClFN6O/c1-30(2)11-5-8-23(32)31(3)18-7-4-6-16(12-18)28-21-14-22(27-15-26-21)29-17-9-10-20(25)19(24)13-17/h4,6-7,9-10,12-15H,5,8,11H2,1-3H3,(H2,26,27,28,29)
InChIKeyUFAGRCSYEGGTOQ-UHFFFAOYSA-N
XLogP5.06
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide?
The IUPAC name of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide (CID 163996334) is N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide.
What is the SMILES notation for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide?
The canonical SMILES for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide is CN(C)CCCC(=O)N(C)c1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.
What is the InChIKey of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide?
The InChIKey is UFAGRCSYEGGTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN6O/c1-30(2)11-5-8-23(32)31(3)18-7-4-6-16(12-18)28-21-14-22(27-15-26-21)29-17-9-10-20(25)19(24)13-17/h4,6-7,9-10,12-15H,5,8,11H2,1-3H3,(H2,26,27,28,29).
What are the key properties of N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide?
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide has a molecular weight of 456.95 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)-N-methylbutanamide is sourced from PubChem (CID 163996334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).