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N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine

C29H35FN6 — CID 143521009

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine
SMILESC=C(C)Nc1ccc(-c2nc(Nc3cc(N4CCCCC4)cc(N4CCCCC4)c3)ncc2F)cc1
InChIInChI=1S/C29H35FN6/c1-21(2)32-23-11-9-22(10-12-23)28-27(30)20-31-29(34-28)33-24-17-25(35-13-5-3-6-14-35)19-26(18-24)36-15-7-4-8-16-36/h9-12,17-20,32H,1,3-8,13-16H2,2H3,(H,31,33,34)
InChIKeyVBYNRMSNFMLMOJ-UHFFFAOYSA-N
MW486.64 g/mol
LogP6.95
Rot. Bonds7

About N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine

N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine (PubChem CID 143521009) has the molecular formula C29H35FN6 and a molecular weight of 486.64 g/mol. Its IUPAC name is N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine
PubChem CID143521009
Molecular FormulaC29H35FN6
Molecular Weight486.64 g/mol
Exact Mass486.29
IUPAC NameN-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine
SMILESC=C(C)Nc1ccc(-c2nc(Nc3cc(N4CCCCC4)cc(N4CCCCC4)c3)ncc2F)cc1
InChIInChI=1S/C29H35FN6/c1-21(2)32-23-11-9-22(10-12-23)28-27(30)20-31-29(34-28)33-24-17-25(35-13-5-3-6-14-35)19-26(18-24)36-15-7-4-8-16-36/h9-12,17-20,32H,1,3-8,13-16H2,2H3,(H,31,33,34)
InChIKeyVBYNRMSNFMLMOJ-UHFFFAOYSA-N
XLogP6.95
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.64
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine (CID 143521009) is N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine is C=C(C)Nc1ccc(-c2nc(Nc3cc(N4CCCCC4)cc(N4CCCCC4)c3)ncc2F)cc1.
What is the InChIKey of N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine?
The InChIKey is VBYNRMSNFMLMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6/c1-21(2)32-23-11-9-22(10-12-23)28-27(30)20-31-29(34-28)33-24-17-25(35-13-5-3-6-14-35)19-26(18-24)36-15-7-4-8-16-36/h9-12,17-20,32H,1,3-8,13-16H2,2H3,(H,31,33,34).
What are the key properties of N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine?
N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine has a molecular weight of 486.64 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-di(piperidin-1-yl)phenyl]-5-fluoro-4-[4-(prop-1-en-2-ylamino)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 143521009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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