2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol

C24H27F2N5O — CID 122186121

IUPAC2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
SMILESCC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C24H27F2N5O/c1-15(2)28-24-27-14-19(17-12-20(25)23(32)21(26)13-17)22(29-24)16-4-6-18(7-5-16)31-10-8-30(3)9-11-31/h4-7,12-15,32H,8-11H2,1-3H3,(H,27,28,29)
InChIKeyKDSPNDQAEMFZQR-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.37
Rot. Bonds5

About 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol

2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol (PubChem CID 122186121) has the molecular formula C24H27F2N5O and a molecular weight of 439.51 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
PubChem CID122186121
Molecular FormulaC24H27F2N5O
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Name2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
SMILESCC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C24H27F2N5O/c1-15(2)28-24-27-14-19(17-12-20(25)23(32)21(26)13-17)22(29-24)16-4-6-18(7-5-16)31-10-8-30(3)9-11-31/h4-7,12-15,32H,8-11H2,1-3H3,(H,27,28,29)
InChIKeyKDSPNDQAEMFZQR-UHFFFAOYSA-N
XLogP4.37
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
The IUPAC name of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol (CID 122186121) is 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
The canonical SMILES for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol is CC(C)Nc1ncc(-c2cc(F)c(O)c(F)c2)c(-c2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
The InChIKey is KDSPNDQAEMFZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O/c1-15(2)28-24-27-14-19(17-12-20(25)23(32)21(26)13-17)22(29-24)16-4-6-18(7-5-16)31-10-8-30(3)9-11-31/h4-7,12-15,32H,8-11H2,1-3H3,(H,27,28,29).
What are the key properties of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol?
2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol has a molecular weight of 439.51 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol is sourced from PubChem (CID 122186121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).