N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine

C24H26FN5O2 — CID 68880108

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESC[C@@H](c1ccc(F)cc1)N1CCN(c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1
InChIInChI=1S/C24H26FN5O2/c1-17(18-2-4-19(25)5-3-18)29-8-10-30(11-9-29)24-15-23(26-16-27-24)28-20-6-7-21-22(14-20)32-13-12-31-21/h2-7,14-17H,8-13H2,1H3,(H,26,27,28)/t17-/m0/s1
InChIKeyUOFBTVYBDXIXBF-KRWDZBQOSA-N
MW435.50 g/mol
LogP4.01
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine (PubChem CID 68880108) has the molecular formula C24H26FN5O2 and a molecular weight of 435.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine
PubChem CID68880108
Molecular FormulaC24H26FN5O2
Molecular Weight435.50 g/mol
Exact Mass435.21
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine
SMILESC[C@@H](c1ccc(F)cc1)N1CCN(c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1
InChIInChI=1S/C24H26FN5O2/c1-17(18-2-4-19(25)5-3-18)29-8-10-30(11-9-29)24-15-23(26-16-27-24)28-20-6-7-21-22(14-20)32-13-12-31-21/h2-7,14-17H,8-13H2,1H3,(H,26,27,28)/t17-/m0/s1
InChIKeyUOFBTVYBDXIXBF-KRWDZBQOSA-N
XLogP4.01
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112862343
N-[6-[4-[1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-yl]-1a,2,7,7a-tetrahydrooxireno[2,3-b]quinolin-5-amine
CID 163789461
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
N-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
1-(4-fluorophenyl)-3-[6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 57465551
4-N-butan-2-yl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112855607
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
4-N-(1,3-benzodioxol-5-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865548
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820
2-[4-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]pyrimidine
CID 118902935
6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112865521
1-[4-[[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112862340

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine (CID 68880108) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine is C[C@@H](c1ccc(F)cc1)N1CCN(c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine?
The InChIKey is UOFBTVYBDXIXBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26FN5O2/c1-17(18-2-4-19(25)5-3-18)29-8-10-30(11-9-29)24-15-23(26-16-27-24)28-20-6-7-21-22(14-20)32-13-12-31-21/h2-7,14-17H,8-13H2,1H3,(H,26,27,28)/t17-/m0/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine has a molecular weight of 435.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 68880108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).